(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Basic information
- CAS
102253-70-3- Standard SMILES
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cnco4)cc3)CS[C@H]12)c1csc(N)n1- InChIKey
IWIVCNVLSKNJJS-VLMZJYNESA-N- Molecular formula
- C22H19N7O6S2
- Average molar mass
- 541.6 g/mol
- Monoisotopic mass
- 541.0838237
Names & identifiers
- Preferred name
- (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
- IUPAC
- (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Names & synonyms
DQ-2556102253-70-3Pyridinium, 1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-4-(5-oxazolyl)-, inner saltUNII-FL4GP959ZVFL4GP959ZVPYRIDINIUM, 1-(((6R,7R)-7-(((2Z)-(2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-2-CARBOXY-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-3-YL)METHYL)-4-(5-OXAZOLYL)-, INNER SALT(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateSCHEMBL10823262(6R,7R)-7-((Z)-2-(2-AMINOTHIAZOL-4-YL)-2-(METHOXYIMINO)ACETAMIDO)-3-(4-(OXAZOL-5-YL)-1-PYRIDINIO)METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CAR-BOXYLATE
Database identifiers
- CAS
102253-70-3- PubChem CID
- 5487112
- UNII
- FL4GP959ZV
- Nikkaji
- J227.560K
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 233 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 983
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