(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C24H26ClN3O3S — CID 18843583

About (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 18843583) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 18843583
• Molecular Formula: C24H26ClN3O3S
• Molecular Weight: 472.01 g/mol
• Exact Mass: 471.14
• IUPAC Name: (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/C=C2\S/C(=N\c3cccnc3Cl)N(C3CCCCC3)C2=O)cc1OC
• InChI: InChI=1S/C24H26ClN3O3S/c1-3-31-19-12-11-16(14-20(19)30-2)15-21-23(29)28(17-8-5-4-6-9-17)24(32-21)27-18-10-7-13-26-22(18)25/h7,10-15,17H,3-6,8-9H2,1-2H3/b21-15-,27-24-
• InChIKey: MLANNWSCAHDRQQ-ZLBPUWNPSA-N
• XLogP: 6.08
• TPSA: 64.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.01
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 18843583) is (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2\S/C(=N\c3cccnc3Cl)N(C3CCCCC3)C2=O)cc1OC.

What is the InChIKey of (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is MLANNWSCAHDRQQ-ZLBPUWNPSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-3-31-19-12-11-16(14-20(19)30-2)15-21-23(29)28(17-8-5-4-6-9-17)24(32-21)27-18-10-7-13-26-22(18)25/h7,10-15,17H,3-6,8-9H2,1-2H3/b21-15-,27-24-.

What are the key properties of (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 472.01 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).