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

C27H28N4O2S2 — CID 18846135

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

(2E,5Z)-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 18846135) has the molecular formula C27H28N4O2S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is (2E,5Z)-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]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-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 18846135
• Molecular Formula: C27H28N4O2S2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.17
• IUPAC Name: (2E,5Z)-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(COc2ccccc2/C=C2\S/C(=N/c3nnc(C)s3)N(C3CCCCC3)C2=O)cc1
• InChI: InChI=1S/C27H28N4O2S2/c1-18-12-14-20(15-13-18)17-33-23-11-7-6-8-21(23)16-24-25(32)31(22-9-4-3-5-10-22)27(35-24)28-26-30-29-19(2)34-26/h6-8,11-16,22H,3-5,9-10,17H2,1-2H3/b24-16-,28-27+
• InChIKey: JWCDJARMUIOSQB-USPLRNBBSA-N
• XLogP: 6.67
• TPSA: 67.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	6.67
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-5-[[2-[(4-methylphenyl)methoxy]phenyl]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-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 18846135) is (2E,5Z)-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]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-[[2-[(4-methylphenyl)methoxy]phenyl]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-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one is Cc1ccc(COc2ccccc2/C=C2\S/C(=N/c3nnc(C)s3)N(C3CCCCC3)C2=O)cc1.

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

The InChIKey is JWCDJARMUIOSQB-USPLRNBBSA-N. The full InChI is InChI=1S/C27H28N4O2S2/c1-18-12-14-20(15-13-18)17-33-23-11-7-6-8-21(23)16-24-25(32)31(22-9-4-3-5-10-22)27(35-24)28-26-30-29-19(2)34-26/h6-8,11-16,22H,3-5,9-10,17H2,1-2H3/b24-16-,28-27+.

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

(2E,5Z)-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 504.68 g/mol, XLogP of 6.67, 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-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18846135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).