Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| pKa | pKₐ: 2.43 (Predicted), pKₐ: 1.7 (Predicted) |
|---|---|
| ALogP | 0.9 |
| Canonical Smiles | CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-] |
|---|---|
| IUPAC Name | (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
| InChIKey | DKOQGJHPHLTOJR-WHRDSVKCSA-N |
| INCHI | 1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1 |
| Isomeric SMILES | CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-] |
| PubChem CID | 5479539 |
| Molecular Weight | 514.58 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactams |
| Subclass | Beta lactams |
| Intermediate Tree Nodes | Cephems |
| Direct Parent | Cephalosporins |
| Alternative Parents | N-acyl-alpha amino acids and derivatives 2,4-disubstituted thiazoles Pyridinium derivatives 1,3-thiazines 2-amino-1,3-thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Azetidines Carboxylic acid salts Thiohemiaminal derivatives Azacyclic compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Primary amines |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - 2,4-disubstituted 1,3-thiazole - Meta-thiazine - Pyridine - 1,3-thiazol-2-amine - Pyridinium - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiazole - Amino acid or derivatives - Azetidine - Carboxamide group - Carboxylic acid salt - Amino acid - Secondary carboxylic acid amide - Azacycle - Hemithioaminal - Thioether - Dialkylthioether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic salt - Organonitrogen compound - Organic zwitterion - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as cephalosporins. These are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof. |
| External Descriptors | cephalosporin - thiadiazoles - cyclopentapyridine |
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| Molecular Weight | 514.600 g/mol |
|---|---|
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 6 |
| Exact Mass | 514.109 Da |
| Monoisotopic Mass | 514.109 Da |
| Topological Polar Surface Area | 207.000 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 955.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
| 1. Li Feng, Shengtao Zhang, Bailong Tao, Bochuan Tan, Bin Xiang, Wei Tian, Shijin Chen. (2020) Two novel drugs as bio-functional inhibitors for copper performing excellent anticorrosion and antibacterial properties. COLLOIDS AND SURFACES B-BIOINTERFACES, [PMID:32126361] [10.1016/j.colsurfb.2020.110898] |
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