(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[(1-methylimidazo[4,5-b]pyridin-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C34H38N9O8S2+ — CID 10887391

About (4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[(1-methylimidazo[4,5-b]pyridin-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[(1-methylimidazo[4,5-b]pyridin-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10887391) has the molecular formula C34H38N9O8S2+ and a molecular weight of 764.87 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[(1-methylimidazo[4,5-b]pyridin-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[(1-methylimidazo[4,5-b]pyridin-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10887391
• Molecular Formula: C34H38N9O8S2+
• Molecular Weight: 764.87 g/mol
• Exact Mass: 764.23
• IUPAC Name: (4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[(1-methylimidazo[4,5-b]pyridin-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3cn(C)c4cccnc43)CSC12)c1nsc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C34H37N9O8S2/c1-7-50-39-23(26-37-32(53-40-26)38-33(47)51-34(2,3)4)28(44)36-24-29(45)43-25(31(46)49-16-19-10-12-21(48-6)13-11-19)20(17-52-30(24)43)15-42-18-41(5)22-9-8-14-35-27(22)42/h8-14,18,24,30H,7,15-17H2,1-6H3,(H-,36,37,38,40,44,47)/p+1/b39-23-
• InChIKey: YVUYEWMNWDLOLM-KDHRXPGNSA-O
• XLogP: 2.91
• TPSA: 192.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.87
LogP ≤ 5	2.91
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[(1-methylimidazo[4,5-b]pyridin-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[(1-methylimidazo[4,5-b]pyridin-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10887391) is (4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[(1-methylimidazo[4,5-b]pyridin-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[(1-methylimidazo[4,5-b]pyridin-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[(1-methylimidazo[4,5-b]pyridin-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3cn(C)c4cccnc43)CSC12)c1nsc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of (4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[(1-methylimidazo[4,5-b]pyridin-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YVUYEWMNWDLOLM-KDHRXPGNSA-O. The full InChI is InChI=1S/C34H37N9O8S2/c1-7-50-39-23(26-37-32(53-40-26)38-33(47)51-34(2,3)4)28(44)36-24-29(45)43-25(31(46)49-16-19-10-12-21(48-6)13-11-19)20(17-52-30(24)43)15-42-18-41(5)22-9-8-14-35-27(22)42/h8-14,18,24,30H,7,15-17H2,1-6H3,(H-,36,37,38,40,44,47)/p+1/b39-23-.

What are the key properties of (4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[(1-methylimidazo[4,5-b]pyridin-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[(1-methylimidazo[4,5-b]pyridin-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 764.87 g/mol, XLogP of 2.91, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[(1-methylimidazo[4,5-b]pyridin-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10887391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).