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

C22H19N5O2S3 — CID 139780262

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

O-benzhydryl (6R,7R)-7-amino-3-(5-amino-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139780262) has the molecular formula C22H19N5O2S3 and a molecular weight of 481.63 g/mol. Its IUPAC name is O-benzhydryl (6R,7R)-7-amino-3-(5-amino-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

Molecular Properties

• Compound Name: O-benzhydryl (6R,7R)-7-amino-3-(5-amino-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• PubChem CID: 139780262
• Molecular Formula: C22H19N5O2S3
• Molecular Weight: 481.63 g/mol
• Exact Mass: 481.07
• IUPAC Name: O-benzhydryl (6R,7R)-7-amino-3-(5-amino-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• SMILES: Nc1nnc(C2=C(C(=S)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](N)[C@H]3SC2)s1
• InChI: InChI=1S/C22H19N5O2S3/c23-15-19(28)27-16(14(11-31-20(15)27)18-25-26-22(24)32-18)21(30)29-17(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,17,20H,11,23H2,(H2,24,26)/t15-,20-/m1/s1
• InChIKey: FKLUJGKZLRBFQS-FOIQADDNSA-N
• XLogP: 3.21
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.63
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of O-benzhydryl (6R,7R)-7-amino-3-(5-amino-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139780262) is O-benzhydryl (6R,7R)-7-amino-3-(5-amino-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

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

The canonical SMILES for O-benzhydryl (6R,7R)-7-amino-3-(5-amino-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is Nc1nnc(C2=C(C(=S)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](N)[C@H]3SC2)s1.

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

The InChIKey is FKLUJGKZLRBFQS-FOIQADDNSA-N. The full InChI is InChI=1S/C22H19N5O2S3/c23-15-19(28)27-16(14(11-31-20(15)27)18-25-26-22(24)32-18)21(30)29-17(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,17,20H,11,23H2,(H2,24,26)/t15-,20-/m1/s1.

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

O-benzhydryl (6R,7R)-7-amino-3-(5-amino-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 481.63 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for O-benzhydryl (6R,7R)-7-amino-3-(5-amino-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139780262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).