Benzoic acid, 2-[[(2-thioxo-3(2H)-benzothiazolyl)methyl]amino]- , CAS No.73791-26-1

Name: Benzoic acid, 2-[[(2-thioxo-3(2H)-benzothiazolyl)methyl]amino]- , CAS No.73791-26-1
Brand: Aladdin Scientific
SKU: B668001
Availability: InStock

CAS: 73791-26-1 Cat. No.: B668001 Molecular Weight: 316.4

COA

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Benzoic acid, 2-[[(2-thioxo-3(2H)-benzothiazolyl)methyl]amino]- - CAS No(73791-26-1) by Aladdin Scientific

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AVAILABLE TO ORDER

Synonyms

Storage

Room temperature

Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms

Storage

Room temperature

Product Properties

ALogP	4.3

Names and Identifiers

Canonical Smiles	C1=CC=C(C(=C1)C(=O)O)NCN2C3=CC=CC=C3SC2=S
IUPAC Name	2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid
InChIKey	VDHLXPKGMXLEFH-UHFFFAOYSA-N
INCHI	1S/C15H12N2O2S2/c18-14(19)10-5-1-2-6-11(10)16-9-17-12-7-3-4-8-13(12)21-15(17)20/h1-8,16H,9H2,(H,18,19)
Isomeric SMILES	C1=CC=C(C(=C1)C(=O)O)NCN2C3=CC=CC=C3SC2=S
Molecular Weight	316.4
Reaxy-Rn	46857362
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=46857362&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzothiazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiazoles
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzothiazoles
Alternative Parents	Benzoic acids Phenylalkylamines Benzoyl derivatives Secondary alkylarylamines Vinylogous amides Thiazoles Heteroaromatic compounds Amino acids Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organosulfur compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzoic acid or derivatives - Benzoic acid - 1,3-benzothiazole - Phenylalkylamine - Benzoyl - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Vinylogous amide - Thiazole - Amino acid or derivatives - Amino acid - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

Discover Target: CYP1A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Molecular Weight	316.400 g/mol
XLogP3	4.300
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	316.034 Da
Monoisotopic Mass	316.034 Da
Topological Polar Surface Area	110.000 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	418.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1