(6R,7R)-3-[[(3-Carboxy-4-nitrophenyl)thio]methyl]-8-oxo-7-[[1-oxo-2-(2-thienyl)ethyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
[CAS# 80072-86-2]

Identification

• Name: (6R,7R)-3-[[(3-Carboxy-4-nitrophenyl)thio]methyl]-8-oxo-7-[[1-oxo-2-(2-thienyl)ethyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• Synonyms: (6R,7R)-3-[(3-Carboxy-4-Nitro-Phenyl)Sulfanylmethyl]-8-Oxo-7-[[2-(2-Thienyl)Acetyl]Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-3-[[(3-Carboxy-4-Nitrophenyl)Thio]Methyl]-8-Oxo-7-[[1-Oxo-2-(2-Thienyl)Ethyl]Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-3-[[(3-Carboxy-4-Nitro-Phenyl)Thio]Methyl]-8-Keto-7-[[2-(2-Thienyl)Acetyl]Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
• Molecular Formula: C₂₁H₁₇N₃O₈S₃
• Molecular Weight: 535.56
• CAS Registry Number: 80072-86-2
• SMILES: [C@H]12SCC(=C(N1C(=O)[C@H]2NC(=O)CC3=CC=CS3)C(=O)O)CSC4=CC=C([N+]([O-])=O)C(=C4)C(=O)O
• InChI: 1S/C21H17N3O8S3/c25-15(7-11-2-1-5-33-11)22-16-18(26)23-17(21(29)30)10(9-35-19(16)23)8-34-12-3-4-14(24(31)32)13(6-12)20(27)28/h1-6,16,19H,7-9H2,(H,22,25)(H,27,28)(H,29,30)/t16-,19-/m1/s1
• InChIKey: PFVWVVUSAORMBB-VQIMIIECSA-N

Properties

• Density: 1.723g/cm³ (Cal.)
• Boiling point: 936.119°C at 760 mmHg (Cal.)
• Flash point: 519.946°C (Cal.)