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

C32H25N5O3S4 — CID 139780374

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

O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1,3-benzothiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139780374) has the molecular formula C32H25N5O3S4 and a molecular weight of 655.85 g/mol. Its IUPAC name is O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1,3-benzothiazol-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-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1,3-benzothiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• PubChem CID: 139780374
• Molecular Formula: C32H25N5O3S4
• Molecular Weight: 655.85 g/mol
• Exact Mass: 655.08
• IUPAC Name: O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1,3-benzothiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• SMILES: Nc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=S)OC(c4ccccc4)c4ccccc4)=C(c4nc5ccccc5s4)CS[C@H]23)cs1
• InChI: InChI=1S/C32H25N5O3S4/c33-32-34-20(16-43-32)15-24(38)36-25-29(39)37-26(21(17-42-30(25)37)28-35-22-13-7-8-14-23(22)44-28)31(41)40-27(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,16,25,27,30H,15,17H2,(H2,33,34)(H,36,38)/t25-,30-/m1/s1
• InChIKey: AKHNAKAZLVPNPD-FYBSXPHGSA-N
• XLogP: 5.82
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.85
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1,3-benzothiazol-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-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1,3-benzothiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139780374) is O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1,3-benzothiazol-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-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1,3-benzothiazol-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-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1,3-benzothiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is Nc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=S)OC(c4ccccc4)c4ccccc4)=C(c4nc5ccccc5s4)CS[C@H]23)cs1.

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

The InChIKey is AKHNAKAZLVPNPD-FYBSXPHGSA-N. The full InChI is InChI=1S/C32H25N5O3S4/c33-32-34-20(16-43-32)15-24(38)36-25-29(39)37-26(21(17-42-30(25)37)28-35-22-13-7-8-14-23(22)44-28)31(41)40-27(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,16,25,27,30H,15,17H2,(H2,33,34)(H,36,38)/t25-,30-/m1/s1.

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

O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1,3-benzothiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 655.85 g/mol, XLogP of 5.82, 8 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-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1,3-benzothiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139780374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).