5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one

C23H22N2O3S — CID 5166618

About 5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 5166618) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 5166618
• Molecular Formula: C23H22N2O3S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.14
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccc3c(c2)OCO3)S/C(=N\c2ccccc2)N1C1CCCCC1
• InChI: InChI=1S/C23H22N2O3S/c26-22-21(14-16-11-12-19-20(13-16)28-15-27-19)29-23(24-17-7-3-1-4-8-17)25(22)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2/b21-14?,24-23-
• InChIKey: SKDVXLOWFLNJGV-YLSRMXAHSA-N
• XLogP: 5.35
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	5.35
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 5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one (CID 5166618) is 5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc3c(c2)OCO3)S/C(=N\c2ccccc2)N1C1CCCCC1.

What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is SKDVXLOWFLNJGV-YLSRMXAHSA-N. The full InChI is InChI=1S/C23H22N2O3S/c26-22-21(14-16-11-12-19-20(13-16)28-15-27-19)29-23(24-17-7-3-1-4-8-17)25(22)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2/b21-14?,24-23-.

What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one?

5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 406.51 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 5166618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).