(2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one

C27H27N3O4S2 — CID 18845674

About (2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one

(2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 18845674) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is (2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 18845674
• Molecular Formula: C27H27N3O4S2
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.14
• IUPAC Name: (2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/c3nc(-c4ccccc4)cs3)N(C3CCCCC3)C2=O)cc(OC)c1O
• InChI: InChI=1S/C27H27N3O4S2/c1-33-21-13-17(14-22(34-2)24(21)31)15-23-25(32)30(19-11-7-4-8-12-19)27(36-23)29-26-28-20(16-35-26)18-9-5-3-6-10-18/h3,5-6,9-10,13-16,19,31H,4,7-8,11-12H2,1-2H3/b23-15-,29-27+
• InChIKey: QVZAKXVXFNGAMP-UQTQCPSRSA-N
• XLogP: 6.47
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 18845674) is (2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3nc(-c4ccccc4)cs3)N(C3CCCCC3)C2=O)cc(OC)c1O.

What is the InChIKey of (2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The InChIKey is QVZAKXVXFNGAMP-UQTQCPSRSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-33-21-13-17(14-22(34-2)24(21)31)15-23-25(32)30(19-11-7-4-8-12-19)27(36-23)29-26-28-20(16-35-26)18-9-5-3-6-10-18/h3,5-6,9-10,13-16,19,31H,4,7-8,11-12H2,1-2H3/b23-15-,29-27+.

What are the key properties of (2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

(2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 521.66 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).