benzhydryl (6S,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H23N7O5S3 — CID 54229308

About benzhydryl (6S,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54229308) has the molecular formula C28H23N7O5S3 and a molecular weight of 633.74 g/mol. Its IUPAC name is benzhydryl (6S,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54229308
• Molecular Formula: C28H23N7O5S3
• Molecular Weight: 633.74 g/mol
• Exact Mass: 633.09
• IUPAC Name: benzhydryl (6S,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=CNc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(Sc4ncn[nH]4)CS[C@@H]23)cs1
• InChI: InChI=1S/C28H23N7O5S3/c36-15-30-27-32-18(12-42-27)11-20(37)33-21-24(38)35-22(19(13-41-25(21)35)43-28-29-14-31-34-28)26(39)40-23(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,12,14-15,21,23,25H,11,13H2,(H,33,37)(H,29,31,34)(H,30,32,36)/t21-,25+/m1/s1
• InChIKey: QICKNAJFEQDVIZ-BWKNWUBXSA-N
• XLogP: 3.11
• TPSA: 159.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6S,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54229308) is benzhydryl (6S,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6S,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=CNc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(Sc4ncn[nH]4)CS[C@@H]23)cs1.

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

The InChIKey is QICKNAJFEQDVIZ-BWKNWUBXSA-N. The full InChI is InChI=1S/C28H23N7O5S3/c36-15-30-27-32-18(12-42-27)11-20(37)33-21-24(38)35-22(19(13-41-25(21)35)43-28-29-14-31-34-28)26(39)40-23(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,12,14-15,21,23,25H,11,13H2,(H,33,37)(H,29,31,34)(H,30,32,36)/t21-,25+/m1/s1.

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

benzhydryl (6S,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 633.74 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54229308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).