(5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C25H26N2O3S — CID 130202323

About (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 130202323) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 130202323
• Molecular Formula: C25H26N2O3S
• Molecular Weight: 434.56 g/mol
• Exact Mass: 434.17
• IUPAC Name: (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\S/C(=C\c3ccc4c(c3)OCCO4)C(=O)N2C2CCCCC2)cc1
• InChI: InChI=1S/C25H26N2O3S/c1-17-7-10-19(11-8-17)26-25-27(20-5-3-2-4-6-20)24(28)23(31-25)16-18-9-12-21-22(15-18)30-14-13-29-21/h7-12,15-16,20H,2-6,13-14H2,1H3/b23-16-,26-25-
• InChIKey: HFWOCKZJXQQXMJ-JTUXUYRKSA-N
• XLogP: 5.70
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.56
LogP ≤ 5	5.70
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 (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 130202323) is (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\S/C(=C\c3ccc4c(c3)OCCO4)C(=O)N2C2CCCCC2)cc1.

What is the InChIKey of (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is HFWOCKZJXQQXMJ-JTUXUYRKSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-17-7-10-19(11-8-17)26-25-27(20-5-3-2-4-6-20)24(28)23(31-25)16-18-9-12-21-22(15-18)30-14-13-29-21/h7-12,15-16,20H,2-6,13-14H2,1H3/b23-16-,26-25-.

What are the key properties of (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 434.56 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 130202323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).