Basic information
- CAS
13057-93-7- Standard SMILES
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12- InChIKey
CZTQZXZIADLWOZ-CRAIPNDOSA-O- Molecular formula
- C19H18N3O4S2+
- Average molar mass
- 416.5 g/mol
- Monoisotopic mass
- 416.07387341
Names & identifiers
- Preferred name
- Pyridinium, 1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, (6R-trans)-
- IUPAC
- (6R,7R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Names & synonyms
DTXSID9089479313057-93-7PD194047NS000690841-({(6R,7R)-2-Carboxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)pyridin-1-iumPyridinium, 1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, (6R-trans)-
Database identifiers
- CAS
13057-93-7- PubChem CID
- 5774
- DTXSID
DTXSID90894793- Nikkaji
- J1.361G、J245.636B
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 1
- Complexity
- 693
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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