(4-methoxyphenyl)methyl 7-[[(2E)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-[5-[2-(iminomethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C39H41N10O9S2+ — CID 135977887

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

(4-methoxyphenyl)methyl 7-[[(2E)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-[5-[2-(iminomethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 135977887) has the molecular formula C39H41N10O9S2+ and a molecular weight of 857.95 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 7-[[(2E)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-[5-[2-(iminomethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 7-[[(2E)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-[5-[2-(iminomethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 135977887
• Molecular Formula: C39H41N10O9S2+
• Molecular Weight: 857.95 g/mol
• Exact Mass: 857.25
• IUPAC Name: (4-methoxyphenyl)methyl 7-[[(2E)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-[5-[2-(iminomethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-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+]3ccc(-c4c[nH]c(CC(=O)N=C=N)c4)cc3)CSC12)c1nsc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C39H40N10O9S2/c1-6-57-46-29(32-44-37(60-47-32)45-38(54)58-39(2,3)4)33(51)43-30-34(52)49-31(36(53)56-19-22-7-9-27(55-5)10-8-22)25(20-59-35(30)49)18-48-13-11-23(12-14-48)24-15-26(41-17-24)16-28(50)42-21-40/h7-15,17,30,35,40H,6,16,18-20H2,1-5H3,(H2,43,44,45,47,51,54)/p+1/b46-29+
• InChIKey: AQUWQEFTPRMELR-ZHZMQRCZSA-O
• XLogP: 3.84
• TPSA: 243.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.95
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-[[(2E)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-[5-[2-(iminomethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 7-[[(2E)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-[5-[2-(iminomethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 135977887) is (4-methoxyphenyl)methyl 7-[[(2E)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-[5-[2-(iminomethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-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-[[(2E)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-[5-[2-(iminomethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 7-[[(2E)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-[5-[2-(iminomethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-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+]3ccc(-c4c[nH]c(CC(=O)N=C=N)c4)cc3)CSC12)c1nsc(NC(=O)OC(C)(C)C)n1.

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

The InChIKey is AQUWQEFTPRMELR-ZHZMQRCZSA-O. The full InChI is InChI=1S/C39H40N10O9S2/c1-6-57-46-29(32-44-37(60-47-32)45-38(54)58-39(2,3)4)33(51)43-30-34(52)49-31(36(53)56-19-22-7-9-27(55-5)10-8-22)25(20-59-35(30)49)18-48-13-11-23(12-14-48)24-15-26(41-17-24)16-28(50)42-21-40/h7-15,17,30,35,40H,6,16,18-20H2,1-5H3,(H2,43,44,45,47,51,54)/p+1/b46-29+.

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

(4-methoxyphenyl)methyl 7-[[(2E)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-[5-[2-(iminomethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 857.95 g/mol, XLogP of 3.84, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 7-[[(2E)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-[5-[2-(iminomethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 135977887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).