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

C30H24ClN5O3S2 — CID 139780311

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

O-benzhydryl (6R,7R)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139780311) has the molecular formula C30H24ClN5O3S2 and a molecular weight of 602.14 g/mol. Its IUPAC name is O-benzhydryl (6R,7R)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

Molecular Properties

• Compound Name: O-benzhydryl (6R,7R)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• PubChem CID: 139780311
• Molecular Formula: C30H24ClN5O3S2
• Molecular Weight: 602.14 g/mol
• Exact Mass: 601.10
• IUPAC Name: O-benzhydryl (6R,7R)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• SMILES: O=C(Cc1cccc(Cl)c1)N[C@@H]1C(=O)N2C(C(=S)OC(c3ccccc3)c3ccccc3)=C(c3ncn[nH]3)CS[C@H]12
• InChI: InChI=1S/C30H24ClN5O3S2/c31-21-13-7-8-18(14-21)15-23(37)34-24-28(38)36-25(22(16-41-29(24)36)27-32-17-33-35-27)30(40)39-26(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,17,24,26,29H,15-16H2,(H,34,37)(H,32,33,35)/t24-,29-/m1/s1
• InChIKey: SHSSTSGFILLUES-FUFSCUOVSA-N
• XLogP: 4.95
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.14
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of O-benzhydryl (6R,7R)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139780311) is O-benzhydryl (6R,7R)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-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-(3-chlorophenyl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The canonical SMILES for O-benzhydryl (6R,7R)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is O=C(Cc1cccc(Cl)c1)N[C@@H]1C(=O)N2C(C(=S)OC(c3ccccc3)c3ccccc3)=C(c3ncn[nH]3)CS[C@H]12.

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

The InChIKey is SHSSTSGFILLUES-FUFSCUOVSA-N. The full InChI is InChI=1S/C30H24ClN5O3S2/c31-21-13-7-8-18(14-21)15-23(37)34-24-28(38)36-25(22(16-41-29(24)36)27-32-17-33-35-27)30(40)39-26(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,17,24,26,29H,15-16H2,(H,34,37)(H,32,33,35)/t24-,29-/m1/s1.

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

O-benzhydryl (6R,7R)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 602.14 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for O-benzhydryl (6R,7R)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139780311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).