(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C25H25ClN2O2S — CID 2447491

About (5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 2447491) has the molecular formula C25H25ClN2O2S and a molecular weight of 453.01 g/mol. Its IUPAC name is (5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 2447491
• Molecular Formula: C25H25ClN2O2S
• Molecular Weight: 453.01 g/mol
• Exact Mass: 452.13
• IUPAC Name: (5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2/S/C(=C\c3ccc(Cl)cc3)C(=O)N2CCC2=CCCCC2)cc1
• InChI: InChI=1S/C25H25ClN2O2S/c1-30-22-13-11-21(12-14-22)27-25-28(16-15-18-5-3-2-4-6-18)24(29)23(31-25)17-19-7-9-20(26)10-8-19/h5,7-14,17H,2-4,6,15-16H2,1H3/b23-17-,27-25+
• InChIKey: SKRYXMWPROMGSQ-XHQBQSIQSA-N
• XLogP: 6.84
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.01
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 2447491) is (5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2/S/C(=C\c3ccc(Cl)cc3)C(=O)N2CCC2=CCCCC2)cc1.

What is the InChIKey of (5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is SKRYXMWPROMGSQ-XHQBQSIQSA-N. The full InChI is InChI=1S/C25H25ClN2O2S/c1-30-22-13-11-21(12-14-22)27-25-28(16-15-18-5-3-2-4-6-18)24(29)23(31-25)17-19-7-9-20(26)10-8-19/h5,7-14,17H,2-4,6,15-16H2,1H3/b23-17-,27-25+.

What are the key properties of (5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 453.01 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 2447491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).