(2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

C24H27N3O3S — CID 18843066

About (2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

(2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (PubChem CID 18843066) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 18843066
• Molecular Formula: C24H27N3O3S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.18
• IUPAC Name: (2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(OC)c(/C=C2\S/C(=N/c3cccc(C)n3)N(C3CCCCC3)C2=O)c1
• InChI: InChI=1S/C24H27N3O3S/c1-16-8-7-11-22(25-16)26-24-27(18-9-5-4-6-10-18)23(28)21(31-24)15-17-14-19(29-2)12-13-20(17)30-3/h7-8,11-15,18H,4-6,9-10H2,1-3H3/b21-15-,26-24+
• InChIKey: NUJLVYYZGNOFNY-SYUAUQEVSA-N
• XLogP: 5.34
• TPSA: 64.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (CID 18843066) is (2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is COc1ccc(OC)c(/C=C2\S/C(=N/c3cccc(C)n3)N(C3CCCCC3)C2=O)c1.

What is the InChIKey of (2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?

The InChIKey is NUJLVYYZGNOFNY-SYUAUQEVSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-16-8-7-11-22(25-16)26-24-27(18-9-5-4-6-10-18)23(28)21(31-24)15-17-14-19(29-2)12-13-20(17)30-3/h7-8,11-15,18H,4-6,9-10H2,1-3H3/b21-15-,26-24+.

What are the key properties of (2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?

(2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one has a molecular weight of 437.57 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).