methyl 2-chloro-5-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C24H16ClFN2O6S — CID 126159065

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

methyl 2-chloro-5-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126159065) has the molecular formula C24H16ClFN2O6S and a molecular weight of 514.92 g/mol. Its IUPAC name is methyl 2-chloro-5-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 126159065
• Molecular Formula: C24H16ClFN2O6S
• Molecular Weight: 514.92 g/mol
• Exact Mass: 514.04
• IUPAC Name: methyl 2-chloro-5-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)o2)ccc1Cl
• InChI: InChI=1S/C24H16ClFN2O6S/c1-33-23(31)17-10-13(2-8-18(17)25)19-9-7-16(34-19)11-20-22(30)28(24(32)35-20)12-21(29)27-15-5-3-14(26)4-6-15/h2-11H,12H2,1H3,(H,27,29)/b20-11+
• InChIKey: GIOHOWGRRVRSIH-RGVLZGJSSA-N
• XLogP: 5.20
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.92
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
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 2-chloro-5-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-chloro-5-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 126159065) is methyl 2-chloro-5-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

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

The canonical SMILES for methyl 2-chloro-5-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)o2)ccc1Cl.

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

The InChIKey is GIOHOWGRRVRSIH-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H16ClFN2O6S/c1-33-23(31)17-10-13(2-8-18(17)25)19-9-7-16(34-19)11-20-22(30)28(24(32)35-20)12-21(29)27-15-5-3-14(26)4-6-15/h2-11H,12H2,1H3,(H,27,29)/b20-11+.

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

methyl 2-chloro-5-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 514.92 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126159065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).