benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C31H26N8O5S4 — CID 173323263

About benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173323263) has the molecular formula C31H26N8O5S4 and a molecular weight of 718.87 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173323263
• Molecular Formula: C31H26N8O5S4
• Molecular Weight: 718.87 g/mol
• Exact Mass: 718.09
• IUPAC Name: benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2CC(Sc3nc4cccnc4s3)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C31H26N8O5S4/c1-43-37-20(23-36-29(32)48-38-23)24(40)35-21-26(41)39-15-31(16-45-27(21)39,47-30-34-19-13-8-14-33-25(19)46-30)28(42)44-22(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,21-22,27H,15-16H2,1H3,(H,35,40)(H2,32,36,38)/t21?,27-,31?/m1/s1
• InChIKey: PUVMZXQTANYNQI-RNBQXIHISA-N
• XLogP: 3.74
• TPSA: 174.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.87
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173323263) is benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

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

The canonical SMILES for benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CON=C(C(=O)NC1C(=O)N2CC(Sc3nc4cccnc4s3)(C(=O)OC(c3ccccc3)c3ccccc3)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-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is PUVMZXQTANYNQI-RNBQXIHISA-N. The full InChI is InChI=1S/C31H26N8O5S4/c1-43-37-20(23-36-29(32)48-38-23)24(40)35-21-26(41)39-15-31(16-45-27(21)39,47-30-34-19-13-8-14-33-25(19)46-30)28(42)44-22(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,21-22,27H,15-16H2,1H3,(H,35,40)(H2,32,36,38)/t21?,27-,31?/m1/s1.

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

benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 718.87 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 15 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-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173323263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).