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

C28H21N3O3S3 — CID 139780232

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

O-benzhydryl (6R,7R)-3-(1,3-benzothiazol-2-yl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139780232) has the molecular formula C28H21N3O3S3 and a molecular weight of 543.70 g/mol. Its IUPAC name is O-benzhydryl (6R,7R)-3-(1,3-benzothiazol-2-yl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

Molecular Properties

• Compound Name: O-benzhydryl (6R,7R)-3-(1,3-benzothiazol-2-yl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• PubChem CID: 139780232
• Molecular Formula: C28H21N3O3S3
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.07
• IUPAC Name: O-benzhydryl (6R,7R)-3-(1,3-benzothiazol-2-yl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• SMILES: O=CN[C@@H]1C(=O)N2C(C(=S)OC(c3ccccc3)c3ccccc3)=C(c3nc4ccccc4s3)CS[C@H]12
• InChI: InChI=1S/C28H21N3O3S3/c32-16-29-22-26(33)31-23(19(15-36-27(22)31)25-30-20-13-7-8-14-21(20)37-25)28(35)34-24(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,16,22,24,27H,15H2,(H,29,32)/t22-,27-/m1/s1
• InChIKey: APKAFKDQTNNEBT-AJTFRIOCSA-N
• XLogP: 5.17
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-3-(1,3-benzothiazol-2-yl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The IUPAC name of O-benzhydryl (6R,7R)-3-(1,3-benzothiazol-2-yl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139780232) is O-benzhydryl (6R,7R)-3-(1,3-benzothiazol-2-yl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

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

The canonical SMILES for O-benzhydryl (6R,7R)-3-(1,3-benzothiazol-2-yl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is O=CN[C@@H]1C(=O)N2C(C(=S)OC(c3ccccc3)c3ccccc3)=C(c3nc4ccccc4s3)CS[C@H]12.

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

The InChIKey is APKAFKDQTNNEBT-AJTFRIOCSA-N. The full InChI is InChI=1S/C28H21N3O3S3/c32-16-29-22-26(33)31-23(19(15-36-27(22)31)25-30-20-13-7-8-14-21(20)37-25)28(35)34-24(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,16,22,24,27H,15H2,(H,29,32)/t22-,27-/m1/s1.

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

O-benzhydryl (6R,7R)-3-(1,3-benzothiazol-2-yl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 543.70 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for O-benzhydryl (6R,7R)-3-(1,3-benzothiazol-2-yl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139780232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).