2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide

C30H23ClFN3O5S — CID 126386934

About 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide

2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126386934) has the molecular formula C30H23ClFN3O5S and a molecular weight of 592.05 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126386934
• Molecular Formula: C30H23ClFN3O5S
• Molecular Weight: 592.05 g/mol
• Exact Mass: 591.10
• IUPAC Name: 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: COc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)Nc4ccccc4F)c(Cl)c3)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C30H23ClFN3O5S/c1-38-21-11-9-20(10-12-21)33-30-35(17-22-5-4-14-39-22)29(37)27(41-30)16-19-8-13-26(23(31)15-19)40-18-28(36)34-25-7-3-2-6-24(25)32/h2-16H,17-18H2,1H3,(H,34,36)/b27-16-,33-30-
• InChIKey: KPGUAEDMXXXEGT-HNBXOEHBSA-N
• XLogP: 6.90
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.05
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126386934) is 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is COc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)Nc4ccccc4F)c(Cl)c3)C(=O)N2Cc2ccco2)cc1.

What is the InChIKey of 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is KPGUAEDMXXXEGT-HNBXOEHBSA-N. The full InChI is InChI=1S/C30H23ClFN3O5S/c1-38-21-11-9-20(10-12-21)33-30-35(17-22-5-4-14-39-22)29(37)27(41-30)16-19-8-13-26(23(31)15-19)40-18-28(36)34-25-7-3-2-6-24(25)32/h2-16H,17-18H2,1H3,(H,34,36)/b27-16-,33-30-.

What are the key properties of 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 592.05 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126386934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).