(4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H27ClN6O10S2 — CID 88754526

About (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88754526) has the molecular formula C35H27ClN6O10S2 and a molecular weight of 791.22 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88754526
• Molecular Formula: C35H27ClN6O10S2
• Molecular Weight: 791.22 g/mol
• Exact Mass: 790.09
• IUPAC Name: (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=CNc1nc(/C(=N\OCC(=O)OC(c2ccccc2)c2ccccc2)C(=O)NC2C(=O)N3C(C(=O)OCc4ccc([N+](=O)[O-])cc4)=C(Cl)CS[C@H]23)cs1
• InChI: InChI=1S/C35H27ClN6O10S2/c36-24-17-53-33-28(32(46)41(33)29(24)34(47)50-15-20-11-13-23(14-12-20)42(48)49)39-31(45)27(25-18-54-35(38-25)37-19-43)40-51-16-26(44)52-30(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,18-19,28,30,33H,15-17H2,(H,39,45)(H,37,38,43)/b40-27+/t28?,33-/m1/s1
• InChIKey: YKYOGSRPYCUXSO-VNRDKJRNSA-N
• XLogP: 4.27
• TPSA: 208.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.22
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88754526) is (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=CNc1nc(/C(=N\OCC(=O)OC(c2ccccc2)c2ccccc2)C(=O)NC2C(=O)N3C(C(=O)OCc4ccc([N+](=O)[O-])cc4)=C(Cl)CS[C@H]23)cs1.

What is the InChIKey of (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YKYOGSRPYCUXSO-VNRDKJRNSA-N. The full InChI is InChI=1S/C35H27ClN6O10S2/c36-24-17-53-33-28(32(46)41(33)29(24)34(47)50-15-20-11-13-23(14-12-20)42(48)49)39-31(45)27(25-18-54-35(38-25)37-19-43)40-51-16-26(44)52-30(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,18-19,28,30,33H,15-17H2,(H,39,45)(H,37,38,43)/b40-27+/t28?,33-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 791.22 g/mol, XLogP of 4.27, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88754526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).