(2E,5Z)-5-benzylidene-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one

C20H21N3OS2 — CID 18845093

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

(2E,5Z)-5-benzylidene-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 18845093) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (2E,5Z)-5-benzylidene-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-benzylidene-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 18845093
• Molecular Formula: C20H21N3OS2
• Molecular Weight: 383.54 g/mol
• Exact Mass: 383.11
• IUPAC Name: (2E,5Z)-5-benzylidene-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
• SMILES: Cc1csc(/N=C2/S/C(=C\c3ccccc3)C(=O)N2C2CCCCC2)n1
• InChI: InChI=1S/C20H21N3OS2/c1-14-13-25-19(21-14)22-20-23(16-10-6-3-7-11-16)18(24)17(26-20)12-15-8-4-2-5-9-15/h2,4-5,8-9,12-13,16H,3,6-7,10-11H2,1H3/b17-12-,22-20+
• InChIKey: JDTNMDXFNJJNHY-RORPNGENSA-N
• XLogP: 5.39
• TPSA: 45.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.54
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-5-benzylidene-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-benzylidene-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 18845093) is (2E,5Z)-5-benzylidene-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-5-benzylidene-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is Cc1csc(/N=C2/S/C(=C\c3ccccc3)C(=O)N2C2CCCCC2)n1.

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

The InChIKey is JDTNMDXFNJJNHY-RORPNGENSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-14-13-25-19(21-14)22-20-23(16-10-6-3-7-11-16)18(24)17(26-20)12-15-8-4-2-5-9-15/h2,4-5,8-9,12-13,16H,3,6-7,10-11H2,1H3/b17-12-,22-20+.

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

(2E,5Z)-5-benzylidene-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 383.54 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-benzylidene-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).