benzhydryl (6R,7R)-7-formamido-3-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H23N3O5S3 — CID 139816032

About benzhydryl (6R,7R)-7-formamido-3-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-formamido-3-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139816032) has the molecular formula C26H23N3O5S3 and a molecular weight of 553.69 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-formamido-3-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-formamido-3-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139816032
• Molecular Formula: C26H23N3O5S3
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.08
• IUPAC Name: benzhydryl (6R,7R)-7-formamido-3-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=CN[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3nc(CCO)cs3)CS[C@H]12
• InChI: InChI=1S/C26H23N3O5S3/c30-12-11-18-13-36-26(28-18)37-19-14-35-24-20(27-15-31)23(32)29(24)21(19)25(33)34-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,13,15,20,22,24,30H,11-12,14H2,(H,27,31)/t20-,24-/m1/s1
• InChIKey: FWKSUXPGEPTOKO-HYBUGGRVSA-N
• XLogP: 3.34
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R,7R)-7-formamido-3-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139816032) is benzhydryl (6R,7R)-7-formamido-3-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7R)-7-formamido-3-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=CN[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3nc(CCO)cs3)CS[C@H]12.

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

The InChIKey is FWKSUXPGEPTOKO-HYBUGGRVSA-N. The full InChI is InChI=1S/C26H23N3O5S3/c30-12-11-18-13-36-26(28-18)37-19-14-35-24-20(27-15-31)23(32)29(24)21(19)25(33)34-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,13,15,20,22,24,30H,11-12,14H2,(H,27,31)/t20-,24-/m1/s1.

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

benzhydryl (6R,7R)-7-formamido-3-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 553.69 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-formamido-3-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139816032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).