methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate

C27H27N3O4S — CID 137138985

About methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate

methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate (PubChem CID 137138985) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
• PubChem CID: 137138985
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
• SMILES: CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(=O)OC)cc4C)c3C)S2)cc1
• InChI: InChI=1S/C27H27N3O4S/c1-6-34-22-10-8-21(9-11-22)28-27-29-25(31)24(35-27)15-20-14-17(3)30(18(20)4)23-12-7-19(13-16(23)2)26(32)33-5/h7-15H,6H2,1-5H3,(H,28,29,31)/b24-15+
• InChIKey: AENKEHUQBBYOJJ-BUVRLJJBSA-N
• XLogP: 5.48
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?

The IUPAC name of methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate (CID 137138985) is methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate.

What is the SMILES notation for methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?

The canonical SMILES for methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(=O)OC)cc4C)c3C)S2)cc1.

What is the InChIKey of methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?

The InChIKey is AENKEHUQBBYOJJ-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-6-34-22-10-8-21(9-11-22)28-27-29-25(31)24(35-27)15-20-14-17(3)30(18(20)4)23-12-7-19(13-16(23)2)26(32)33-5/h7-15H,6H2,1-5H3,(H,28,29,31)/b24-15+.

What are the key properties of methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?

methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate has a molecular weight of 489.60 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate is sourced from PubChem (CID 137138985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).