methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate

C26H22N2O7S — CID 126242906

About methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate

methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate (PubChem CID 126242906) has the molecular formula C26H22N2O7S and a molecular weight of 506.54 g/mol. Its IUPAC name is methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
• PubChem CID: 126242906
• Molecular Formula: C26H22N2O7S
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.11
• IUPAC Name: methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
• SMILES: COC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(OC)cc4)C3=O)o2)c1
• InChI: InChI=1S/C26H22N2O7S/c1-15-4-5-16(25(31)34-3)12-20(15)21-11-10-19(35-21)13-22-24(30)28(26(32)36-22)14-23(29)27-17-6-8-18(33-2)9-7-17/h4-13H,14H2,1-3H3,(H,27,29)/b22-13+
• InChIKey: GUKYMQJNLFBJJV-LPYMAVHISA-N
• XLogP: 4.73
• TPSA: 115.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate?

The IUPAC name of methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate (CID 126242906) is methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate.

What is the SMILES notation for methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate?

The canonical SMILES for methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(OC)cc4)C3=O)o2)c1.

What is the InChIKey of methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate?

The InChIKey is GUKYMQJNLFBJJV-LPYMAVHISA-N. The full InChI is InChI=1S/C26H22N2O7S/c1-15-4-5-16(25(31)34-3)12-20(15)21-11-10-19(35-21)13-22-24(30)28(26(32)36-22)14-23(29)27-17-6-8-18(33-2)9-7-17/h4-13H,14H2,1-3H3,(H,27,29)/b22-13+.

What are the key properties of methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate?

methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate has a molecular weight of 506.54 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate is sourced from PubChem (CID 126242906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).