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

C25H20N8O3S3 — CID 139780383

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

O-benzhydryl (6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139780383) has the molecular formula C25H20N8O3S3 and a molecular weight of 576.69 g/mol. Its IUPAC name is O-benzhydryl (6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

Molecular Properties

• Compound Name: O-benzhydryl (6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• PubChem CID: 139780383
• Molecular Formula: C25H20N8O3S3
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.08
• IUPAC Name: O-benzhydryl (6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• SMILES: O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=S)OC(c3ccccc3)c3ccccc3)=C(c3nncs3)CS[C@H]12
• InChI: InChI=1S/C25H20N8O3S3/c34-18(11-32-13-26-30-31-32)28-19-23(35)33-20(17(12-38-24(19)33)22-29-27-14-39-22)25(37)36-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13-14,19,21,24H,11-12H2,(H,28,34)/t19-,24-/m1/s1
• InChIKey: VEWUAEXFILNCRT-NTKDMRAZSA-N
• XLogP: 2.47
• TPSA: 128.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The IUPAC name of O-benzhydryl (6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139780383) is O-benzhydryl (6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

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

The canonical SMILES for O-benzhydryl (6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=S)OC(c3ccccc3)c3ccccc3)=C(c3nncs3)CS[C@H]12.

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

The InChIKey is VEWUAEXFILNCRT-NTKDMRAZSA-N. The full InChI is InChI=1S/C25H20N8O3S3/c34-18(11-32-13-26-30-31-32)28-19-23(35)33-20(17(12-38-24(19)33)22-29-27-14-39-22)25(37)36-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13-14,19,21,24H,11-12H2,(H,28,34)/t19-,24-/m1/s1.

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

O-benzhydryl (6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 576.69 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for O-benzhydryl (6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139780383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).