Basic information
- CAS
1926-49-4- Standard SMILES
COC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(Cl)c(Cl)c1- InChIKey
JKXQBIZCQJLVOS-GSNLGQFWSA-N- Molecular formula
- C17H18Cl2N2O5S
- Average molar mass
- 433.3 g/mol
- Monoisotopic mass
- 432.0313482
Overview
Clometocillin is a penicillin that is benzylpenicillin in which the phenylacetyl group has been replaced by a (3,4-dichlorophenyl)(methoxy)acetyl group. It is a mixture of epimers at the methoxy-bearing carbon. It has a role as an antibacterial drug. It is a penicillin, a dichlorobenzene and a semisynthetic derivative.
Names & identifiers
- Preferred name
- Clometocillin
- IUPAC
- (2S,5R,6R)-6-[[2-(3,4-dichlorophenyl)-2-methoxyacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- English name
- CHLOMETHOCILLIN
- Molecular formula
- C17H18Cl2N2O5S
- Molecular weight
- 433.31
Names & synonyms
ClometocillinClometacillin1926-49-4ClometocilinaClometocillineclomethacillinClometocillinum(2S,5R,6R)-6-[[2-(3,4-dichlorophenyl)-2-methoxyacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidYI8LL014GF3,4-Dichloro-alpha-methoxybenzylpenicillinCHEBI:131732DTXSID20172859
Show more names
ClomethocillinCHLOMETHOCILLINPenicilline 356CHLOMETHOCILLIN USP/EP/BP(2S,5R,6R)-6-[[(3,4-Dichlorophenyl)(methoxy)acetyl]amino]penicillanic acid(2S,5R,6R)-6-[[2-(3,4-dichlorophenyl)-2-methoxy-acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
(3,4-Dichloro-alpha-methoxybenzyl)penicillin(2S,5R,6R)-6-[2-(3,4-dichlorophenyl)-2-methoxyacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid(2S,5R,6R)-6-((2-(3,4-dichlorophenyl)-2-methoxyacetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid(2S,5R,6R)-6-(2-(3,4-dichlorophenyl)-2-methoxyacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acidRefChem:127056DTXCID8095350J01CE073,4-dichloromethoxybenzylpenicillin
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 649
Experimental & physicochemical properties
DrugsPharmaceuticals -> Antibiotics
Physicochemical properties
- FDA UNII
- 8 LL014GF · YI8LL014GF
- ATC code
- 1 CE07 · J01CE07
Chemistry & industry
Pharmacology
ATC Code
J - Antiinfectives for systemic use
QJ - Antiinfectives for systemic use
Upstream & downstream products
Upstream raw materials
Suppliers4 total
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Additional notes
DefinitionChEBI: A penicillin that is benzylpenicillin in which the phenylacetyl group has been replaced by a (3,4-dichlorophenyl)(methoxy)acetyl group. It is a mixture of epimers at the methoxy-bearing carbon.
Related reactions
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Compound notes
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