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

C29H24N6O4S4 — CID 139780387

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

O-benzhydryl (6R,7R)-7-[[2-(2-formamido-4-methyl-1,3-thiazol-5-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139780387) has the molecular formula C29H24N6O4S4 and a molecular weight of 648.82 g/mol. Its IUPAC name is O-benzhydryl (6R,7R)-7-[[2-(2-formamido-4-methyl-1,3-thiazol-5-yl)acetyl]amino]-8-oxo-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)-7-[[2-(2-formamido-4-methyl-1,3-thiazol-5-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• PubChem CID: 139780387
• Molecular Formula: C29H24N6O4S4
• Molecular Weight: 648.82 g/mol
• Exact Mass: 648.07
• IUPAC Name: O-benzhydryl (6R,7R)-7-[[2-(2-formamido-4-methyl-1,3-thiazol-5-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• SMILES: Cc1nc(NC=O)sc1CC(=O)N[C@@H]1C(=O)N2C(C(=S)OC(c3ccccc3)c3ccccc3)=C(c3nncs3)CS[C@H]12
• InChI: InChI=1S/C29H24N6O4S4/c1-16-20(43-29(32-16)30-14-36)12-21(37)33-22-26(38)35-23(19(13-41-27(22)35)25-34-31-15-42-25)28(40)39-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14-15,22,24,27H,12-13H2,1H3,(H,33,37)(H,30,32,36)/t22-,27-/m1/s1
• InChIKey: NCRHRSRUWREMTJ-AJTFRIOCSA-N
• XLogP: 4.36
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.82
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-7-[[2-(2-formamido-4-methyl-1,3-thiazol-5-yl)acetyl]amino]-8-oxo-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)-7-[[2-(2-formamido-4-methyl-1,3-thiazol-5-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139780387) is O-benzhydryl (6R,7R)-7-[[2-(2-formamido-4-methyl-1,3-thiazol-5-yl)acetyl]amino]-8-oxo-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)-7-[[2-(2-formamido-4-methyl-1,3-thiazol-5-yl)acetyl]amino]-8-oxo-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)-7-[[2-(2-formamido-4-methyl-1,3-thiazol-5-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is Cc1nc(NC=O)sc1CC(=O)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)-7-[[2-(2-formamido-4-methyl-1,3-thiazol-5-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The InChIKey is NCRHRSRUWREMTJ-AJTFRIOCSA-N. The full InChI is InChI=1S/C29H24N6O4S4/c1-16-20(43-29(32-16)30-14-36)12-21(37)33-22-26(38)35-23(19(13-41-27(22)35)25-34-31-15-42-25)28(40)39-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14-15,22,24,27H,12-13H2,1H3,(H,33,37)(H,30,32,36)/t22-,27-/m1/s1.

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

O-benzhydryl (6R,7R)-7-[[2-(2-formamido-4-methyl-1,3-thiazol-5-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 648.82 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for O-benzhydryl (6R,7R)-7-[[2-(2-formamido-4-methyl-1,3-thiazol-5-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139780387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).