O-benzhydryl (6R,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3-thiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate

C29H23N5O4S4 — CID 139780282

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

O-benzhydryl (6R,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3-thiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139780282) has the molecular formula C29H23N5O4S4 and a molecular weight of 633.80 g/mol. Its IUPAC name is O-benzhydryl (6R,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3-thiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

Molecular Properties

• Compound Name: O-benzhydryl (6R,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3-thiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• PubChem CID: 139780282
• Molecular Formula: C29H23N5O4S4
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.06
• IUPAC Name: O-benzhydryl (6R,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3-thiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• SMILES: O=CNc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=S)OC(c4ccccc4)c4ccccc4)=C(c4nccs4)CS[C@H]23)cs1
• InChI: InChI=1S/C29H23N5O4S4/c35-16-31-29-32-19(14-42-29)13-21(36)33-22-26(37)34-23(20(15-41-27(22)34)25-30-11-12-40-25)28(39)38-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,14,16,22,24,27H,13,15H2,(H,33,36)(H,31,32,35)/t22-,27-/m1/s1
• InChIKey: YCFQFBBOIALRIB-AJTFRIOCSA-N
• XLogP: 4.66
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of O-benzhydryl (6R,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3-thiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139780282) is O-benzhydryl (6R,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3-thiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

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

The canonical SMILES for O-benzhydryl (6R,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3-thiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is O=CNc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=S)OC(c4ccccc4)c4ccccc4)=C(c4nccs4)CS[C@H]23)cs1.

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

The InChIKey is YCFQFBBOIALRIB-AJTFRIOCSA-N. The full InChI is InChI=1S/C29H23N5O4S4/c35-16-31-29-32-19(14-42-29)13-21(36)33-22-26(37)34-23(20(15-41-27(22)34)25-30-11-12-40-25)28(39)38-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,14,16,22,24,27H,13,15H2,(H,33,36)(H,31,32,35)/t22-,27-/m1/s1.

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

O-benzhydryl (6R,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3-thiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 633.80 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for O-benzhydryl (6R,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3-thiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139780282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).