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

C25H18N2O5S — CID 126175006

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

methyl 4-[5-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate (PubChem CID 126175006) has the molecular formula C25H18N2O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is methyl 4-[5-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
• PubChem CID: 126175006
• Molecular Formula: C25H18N2O5S
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.09
• IUPAC Name: methyl 4-[5-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
• SMILES: COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)c(C)c1
• InChI: InChI=1S/C25H18N2O5S/c1-15-11-16(24(29)31-2)7-9-20(15)21-10-8-19(32-21)12-22-23(28)27(25(30)33-22)14-18-6-4-3-5-17(18)13-26/h3-12H,14H2,1-2H3/b22-12+
• InChIKey: RXGINIHNOFLPKQ-WSDLNYQXSA-N
• XLogP: 5.15
• TPSA: 100.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of methyl 4-[5-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate (CID 126175006) is methyl 4-[5-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate.

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

The canonical SMILES for methyl 4-[5-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)c(C)c1.

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

The InChIKey is RXGINIHNOFLPKQ-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H18N2O5S/c1-15-11-16(24(29)31-2)7-9-20(15)21-10-8-19(32-21)12-22-23(28)27(25(30)33-22)14-18-6-4-3-5-17(18)13-26/h3-12H,14H2,1-2H3/b22-12+.

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

methyl 4-[5-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate has a molecular weight of 458.50 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 126175006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).