5H-Cyclopenta[b]pyridinium, 4-[[[7-[[(2-amino-4-thiazolyl)[(carboxymethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]thio]-6,7-dihydro-1-methyl-, inner salt, [6R-[6I+/-,7I(2)(Z)]]
Basic information
- CAS
101233-99-2- Standard SMILES
C[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c4csc(N)n4)[C@H]3SC2)c2c1CCC2- InChIKey
KAYODKQGOPMBKS-QUJFDNLYSA-N- Molecular formula
- C24H24N6O7S3
- Average molar mass
- 604.7 g/mol
- Monoisotopic mass
- 604.08686065
Names & identifiers
- Preferred name
- 5H-Cyclopenta[b]pyridinium, 4-[[[7-[[(2-amino-4-thiazolyl)[(carboxymethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]thio]-6,7-dihydro-1-methyl-, inner salt, [6R-[6I+/-,7I(2)(Z)]]
- IUPAC
- (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Names & synonyms
DTXSID7013642085H-Cyclopenta[b]pyridinium, 4-[[[7-[[(2-amino-4-thiazolyl)[(carboxymethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]thio]-6,7-dihydro-1-methyl-, inner salt, [6R-[6I+/-,7I(2)(Z)]]
Database identifiers
- CAS
101233-99-2- PubChem CID
- 5487091
- DTXSID
DTXSID701364208- Nikkaji
- J326.035F
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 270 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 9
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,120
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Compound notes
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