(4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C20H17N5O9S2 — CID 88737418

About (4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88737418) has the molecular formula C20H17N5O9S2 and a molecular weight of 535.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 88737418
• Molecular Formula: C20H17N5O9S2
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.05
• IUPAC Name: (4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: O=CNc1nc(C(=O)C(=O)NC2C(=O)N3CC(O)(C(=O)OCc4ccc([N+](=O)[O-])cc4)CS[C@H]23)cs1
• InChI: InChI=1S/C20H17N5O9S2/c26-9-21-19-22-12(6-35-19)14(27)15(28)23-13-16(29)24-7-20(31,8-36-17(13)24)18(30)34-5-10-1-3-11(4-2-10)25(32)33/h1-4,6,9,13,17,31H,5,7-8H2,(H,23,28)(H,21,22,26)/t13?,17-,20?/m1/s1
• InChIKey: NFDSGDOBWNKBSW-DJMMNXNOSA-N
• XLogP: -0.32
• TPSA: 198.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 88737418) is (4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is O=CNc1nc(C(=O)C(=O)NC2C(=O)N3CC(O)(C(=O)OCc4ccc([N+](=O)[O-])cc4)CS[C@H]23)cs1.

What is the InChIKey of (4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is NFDSGDOBWNKBSW-DJMMNXNOSA-N. The full InChI is InChI=1S/C20H17N5O9S2/c26-9-21-19-22-12(6-35-19)14(27)15(28)23-13-16(29)24-7-20(31,8-36-17(13)24)18(30)34-5-10-1-3-11(4-2-10)25(32)33/h1-4,6,9,13,17,31H,5,7-8H2,(H,23,28)(H,21,22,26)/t13?,17-,20?/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

(4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 535.52 g/mol, XLogP of -0.32, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 88737418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).