(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C24H21ClN2O3S — CID 126242644

About (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126242644) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126242644
• Molecular Formula: C24H21ClN2O3S
• Molecular Weight: 452.96 g/mol
• Exact Mass: 452.10
• IUPAC Name: (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3C)o2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C24H21ClN2O3S/c1-4-27-23(28)22(31-24(27)26-17-7-9-18(29-3)10-8-17)14-19-11-12-21(30-19)20-13-16(25)6-5-15(20)2/h5-14H,4H2,1-3H3/b22-14+,26-24-
• InChIKey: GNYAELOWHCNBMP-DDOPLPCHSA-N
• XLogP: 6.54
• TPSA: 55.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.96
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126242644) is (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3C)o2)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is GNYAELOWHCNBMP-DDOPLPCHSA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c1-4-27-23(28)22(31-24(27)26-17-7-9-18(29-3)10-8-17)14-19-11-12-21(30-19)20-13-16(25)6-5-15(20)2/h5-14H,4H2,1-3H3/b22-14+,26-24-.

What are the key properties of (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 452.96 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126242644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).