(2E,5Z)-3-cyclohexyl-5-[(3-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one

C20H22N4OS2 — CID 18846118

About (2E,5Z)-3-cyclohexyl-5-[(3-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one

(2E,5Z)-3-cyclohexyl-5-[(3-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 18846118) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is (2E,5Z)-3-cyclohexyl-5-[(3-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-cyclohexyl-5-[(3-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 18846118
• Molecular Formula: C20H22N4OS2
• Molecular Weight: 398.56 g/mol
• Exact Mass: 398.12
• IUPAC Name: (2E,5Z)-3-cyclohexyl-5-[(3-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(/C=C2\S/C(=N/c3nnc(C)s3)N(C3CCCCC3)C2=O)c1
• InChI: InChI=1S/C20H22N4OS2/c1-13-7-6-8-15(11-13)12-17-18(25)24(16-9-4-3-5-10-16)20(27-17)21-19-23-22-14(2)26-19/h6-8,11-12,16H,3-5,9-10H2,1-2H3/b17-12-,21-20+
• InChIKey: UQQAGPSYDMDWOO-WIQPNEMMSA-N
• XLogP: 5.09
• TPSA: 58.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.56
LogP ≤ 5	5.09
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-[(3-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-3-cyclohexyl-5-[(3-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 18846118) is (2E,5Z)-3-cyclohexyl-5-[(3-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-3-cyclohexyl-5-[(3-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one is Cc1cccc(/C=C2\S/C(=N/c3nnc(C)s3)N(C3CCCCC3)C2=O)c1.

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

The InChIKey is UQQAGPSYDMDWOO-WIQPNEMMSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-13-7-6-8-15(11-13)12-17-18(25)24(16-9-4-3-5-10-16)20(27-17)21-19-23-22-14(2)26-19/h6-8,11-12,16H,3-5,9-10H2,1-2H3/b17-12-,21-20+.

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

(2E,5Z)-3-cyclohexyl-5-[(3-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 398.56 g/mol, XLogP of 5.09, 3 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-[(3-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18846118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).