Cephachlomezine
Basic information
- CAS
22561-27-9- Standard SMILES
C[N+]1(C)CCN(C(=S)SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cc4cccc(Cl)c4)[C@H]3SC2)CC1- InChIKey
ZWTPTPWLMRXLJE-WIYYLYMNSA-N- Molecular formula
- C23H27ClN4O4S3
- Average molar mass
- 555.1 g/mol
- Monoisotopic mass
- 554.0882966
Overview
structure
Names & identifiers
- Preferred name
- Cephachlomezine
- IUPAC
- (6R,7R)-7-[[2-(3-chlorophenyl)acetyl]amino]-3-[(4,4-dimethylpiperazin-4-ium-1-carbothioyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
- English name
- (6R,7R)-7-[[2-(3-chlorophenyl)acetyl]amino]-3-[(4,4-dimethyl2,3,5,6-te trahydropyrazine-1-carbothioyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyc lo[4.2.0]oct-2-ene-2-carboxylate
- Molecular formula
- C23H27ClN4O4S3
- Molecular weight
- 555.141
Names & synonyms
Cephachlomezinecefaclomezine22561-27-97PHG6N6UM87-(m-Chlorophenylacetamido)-3-(4,4-dimethylpiperazinium-1-thiocarbonyl-thiomethyl)-3-cephem-4-carboxylateRefChem:124363UNII-7PHG6N6UM8SCHEMBL29382713DTXSID30945213Q27268681(6R,7R)-7-[[2-(3-CHLOROPHENYL)ACETYL]AMINO]-3-[(4,4-DIMETHYL2,3,5,6-TE TRAHYDROPYRAZINE-1-CARBOTHIOYL)SULFANYLMETHYL]-8-OXO-5-THIA-1-AZABICYC LO[4.2.0]OCT-2-ENE-2-CARBOXYLATE(6R,7R)-7-{[2-(3-Chlorophenyl)-1-hydroxyethylidene]amino}-3-{[(4,4-dimethylpiperazin-4-ium-1-carbothioyl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Show more names
5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(2-(M-CHLOROPHENYL)ACETAMIDO)-3-(MERCAPTOMETHYL)-8-OXO-, ESTER WITH 4-(DITHIOCARBOXY)-1,1-DIMETHYLPIPERAZINIUM HYDROXIDE, INNER SALT7-{[2-(3-Chlorophenyl)-1-hydroxyethylidene]amino}-3-{[(4,4-dimethylpiperazin-4-ium-1-carbothioyl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylatePIPERAZINIUM, 4-(((((6R,7R)-2-CARBOXY-7-(((3-CHLOROPHENYL)ACETYL)AMINO)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-3-YL)METHYL)THIO)THIOXOMETHYL)-1,1-DIMETHYL-, INNER SALTPIPERAZINIUM, 4-((((2-CARBOXY-7-(((3-CHLOROPHENYL)ACETYL)AMINO)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-3-YL)METHYL)THIO)THIOXOMETHYL)-1,1-DIMETHYL-, INNER SALTPIPERAZINIUM, 4-(DITHIOCARBOXY)-1,1-DIMETHYL-, HYDROXIDE, ESTER WITH 7-(2-(M-CHLOROPHENYL)ACETAMIDO)-3-(MERCAPTOMETHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, INNER SALT
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 175 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 915
Physicochemical properties
- FDA UNII
- 7 PHG6N6UM8 · 7PHG6N6UM8
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Compound notes
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