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

C25H29N3O4S — CID 18843117

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

(2E,5Z)-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 18843117) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is (2E,5Z)-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 18843117
• Molecular Formula: C25H29N3O4S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.19
• IUPAC Name: (2E,5Z)-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/C=C2\S/C(=N/c3cccc(C)n3)N(C3CCCCC3)C2=O)c(OC)c1OC
• InChI: InChI=1S/C25H29N3O4S/c1-16-9-8-12-21(26-16)27-25-28(18-10-6-5-7-11-18)24(29)20(33-25)15-17-13-14-19(30-2)23(32-4)22(17)31-3/h8-9,12-15,18H,5-7,10-11H2,1-4H3/b20-15-,27-25+
• InChIKey: MHSWANKUHTUNAZ-YIHONYCRSA-N
• XLogP: 5.35
• TPSA: 73.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-2-[(6-methyl-2-pyridinyl)imino]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 18843117) is (2E,5Z)-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=C2\S/C(=N/c3cccc(C)n3)N(C3CCCCC3)C2=O)c(OC)c1OC.

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

The InChIKey is MHSWANKUHTUNAZ-YIHONYCRSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-16-9-8-12-21(26-16)27-25-28(18-10-6-5-7-11-18)24(29)20(33-25)15-17-13-14-19(30-2)23(32-4)22(17)31-3/h8-9,12-15,18H,5-7,10-11H2,1-4H3/b20-15-,27-25+.

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

(2E,5Z)-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 467.59 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).