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

C33H29N7O5S3 — CID 131714632

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

benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131714632) has the molecular formula C33H29N7O5S3 and a molecular weight of 699.84 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131714632
• Molecular Formula: C33H29N7O5S3
• Molecular Weight: 699.84 g/mol
• Exact Mass: 699.14
• IUPAC Name: benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=CSc3cccnc3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C33H29N7O5S3/c1-2-44-38-24(28-37-33(34)48-39-28)29(41)36-25-30(42)40-26(22(19-47-31(25)40)15-17-46-23-14-9-16-35-18-23)32(43)45-27(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-18,25,27,31H,2,19H2,1H3,(H,36,41)(H2,34,37,39)/t25?,31-/m1/s1
• InChIKey: DBRVNYWDQQKDNZ-LDCRUHPQSA-N
• XLogP: 4.55
• TPSA: 161.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.84
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131714632) is benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=CSc3cccnc3)CS[C@H]12)c1nsc(N)n1.

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

The InChIKey is DBRVNYWDQQKDNZ-LDCRUHPQSA-N. The full InChI is InChI=1S/C33H29N7O5S3/c1-2-44-38-24(28-37-33(34)48-39-28)29(41)36-25-30(42)40-26(22(19-47-31(25)40)15-17-46-23-14-9-16-35-18-23)32(43)45-27(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-18,25,27,31H,2,19H2,1H3,(H,36,41)(H2,34,37,39)/t25?,31-/m1/s1.

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

benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 699.84 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131714632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).