benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C34H30N6O6S3 — CID 173413441

About benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173413441) has the molecular formula C34H30N6O6S3 and a molecular weight of 714.85 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173413441
• Molecular Formula: C34H30N6O6S3
• Molecular Weight: 714.85 g/mol
• Exact Mass: 714.14
• IUPAC Name: benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2CC(C=CSc3cccnc3)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C34H30N6O6S3/c1-45-39-26(25-18-48-33(37-25)36-21-41)29(42)38-27-30(43)40-19-34(20-49-31(27)40,14-16-47-24-13-8-15-35-17-24)32(44)46-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-18,21,27-28,31H,19-20H2,1H3,(H,38,42)(H,36,37,41)/t27?,31-,34?/m1/s1
• InChIKey: XTRUJFZSOVXVKU-SYPKMICISA-N
• XLogP: 4.48
• TPSA: 152.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.85
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173413441) is benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CON=C(C(=O)NC1C(=O)N2CC(C=CSc3cccnc3)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12)c1csc(NC=O)n1.

What is the InChIKey of benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is XTRUJFZSOVXVKU-SYPKMICISA-N. The full InChI is InChI=1S/C34H30N6O6S3/c1-45-39-26(25-18-48-33(37-25)36-21-41)29(42)38-27-30(43)40-19-34(20-49-31(27)40,14-16-47-24-13-8-15-35-17-24)32(44)46-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-18,21,27-28,31H,19-20H2,1H3,(H,38,42)(H,36,37,41)/t27?,31-,34?/m1/s1.

What are the key properties of benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 714.85 g/mol, XLogP of 4.48, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173413441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).