benzhydryl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H25N7O6S4 — CID 139640187

About benzhydryl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139640187) has the molecular formula C31H25N7O6S4 and a molecular weight of 719.85 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139640187
• Molecular Formula: C31H25N7O6S4
• Molecular Weight: 719.85 g/mol
• Exact Mass: 719.07
• IUPAC Name: benzhydryl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C\Sc3cnns3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C31H25N7O6S4/c1-17(39)44-36-23(21-16-47-31(32)34-21)27(40)35-24-28(41)38-25(20(15-46-29(24)38)12-13-45-22-14-33-37-48-22)30(42)43-26(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,16,24,26,29H,15H2,1H3,(H2,32,34)(H,35,40)/b13-12-,36-23?/t24-,29-/m1/s1
• InChIKey: SUNZRECZTUHUTQ-YHYBKPCESA-N
• XLogP: 4.14
• TPSA: 179.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.85
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139640187) is benzhydryl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C\Sc3cnns3)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of benzhydryl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SUNZRECZTUHUTQ-YHYBKPCESA-N. The full InChI is InChI=1S/C31H25N7O6S4/c1-17(39)44-36-23(21-16-47-31(32)34-21)27(40)35-24-28(41)38-25(20(15-46-29(24)38)12-13-45-22-14-33-37-48-22)30(42)43-26(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,16,24,26,29H,15H2,1H3,(H2,32,34)(H,35,40)/b13-12-,36-23?/t24-,29-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 719.85 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139640187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).