CL-243214 - 10mM in DMSO , CAS No.333785-55-0

CAS: 333785-55-0 Cat. No.: C423440 분자식: C₁₃H₁₀N₂O₂S 분자량: 258.3 EC 번호: 891-697-8

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Mycobacterium tuberculosis shikimate kinase inhibitors

Specifications

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

• Pubchem Sid: 528763761
• 정식 스마일: C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC3=CC=CO3
• IUPAC Name: 3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
• InChIKey: DZUDSAYOEVFSAS-UHFFFAOYSA-N
• INCHI: 1S/C13H10N2O2S/c16-12-10-5-1-2-6-11(10)14-13(18)15(12)8-9-4-3-7-17-9/h1-7H,8H2,(H,14,18)
• 이성체 SMILES: C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC3=CC=CO3
• 분자량: 258.3
• Reaxy-Rn: 26661053
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26661053&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: 2-Thiopyrimidines Pyrimidones Pyrimidinethiones Benzenoids Vinylogous amides Furans Heteroaromatic compounds Lactams Thioureas Azacyclic compounds Oxacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Pyrimidine - Benzenoid - Furan - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• External Descriptors: Not available

Data sources

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

화학 및 물리적 특성

• 분자량: 258.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 258.046 Da
• Monoisotopic Mass: 258.046 Da
• Topological Polar Surface Area: 77.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 361.000
• 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