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

C20H20BrN3OS2 — CID 18845155

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

(2E,5Z)-5-[(3-bromophenyl)methylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 18845155) has the molecular formula C20H20BrN3OS2 and a molecular weight of 462.44 g/mol. Its IUPAC name is (2E,5Z)-5-[(3-bromophenyl)methylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[(3-bromophenyl)methylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 18845155
• Molecular Formula: C20H20BrN3OS2
• Molecular Weight: 462.44 g/mol
• Exact Mass: 461.02
• IUPAC Name: (2E,5Z)-5-[(3-bromophenyl)methylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
• SMILES: Cc1csc(/N=C2/S/C(=C\c3cccc(Br)c3)C(=O)N2C2CCCCC2)n1
• InChI: InChI=1S/C20H20BrN3OS2/c1-13-12-26-19(22-13)23-20-24(16-8-3-2-4-9-16)18(25)17(27-20)11-14-6-5-7-15(21)10-14/h5-7,10-12,16H,2-4,8-9H2,1H3/b17-11-,23-20+
• InChIKey: PJEPZJGBHHIJSE-RVIYGNEXSA-N
• XLogP: 6.15
• TPSA: 45.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.44
LogP ≤ 5	6.15
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-[(3-bromophenyl)methylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[(3-bromophenyl)methylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 18845155) is (2E,5Z)-5-[(3-bromophenyl)methylidene]-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-[(3-bromophenyl)methylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-5-[(3-bromophenyl)methylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is Cc1csc(/N=C2/S/C(=C\c3cccc(Br)c3)C(=O)N2C2CCCCC2)n1.

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

The InChIKey is PJEPZJGBHHIJSE-RVIYGNEXSA-N. The full InChI is InChI=1S/C20H20BrN3OS2/c1-13-12-26-19(22-13)23-20-24(16-8-3-2-4-9-16)18(25)17(27-20)11-14-6-5-7-15(21)10-14/h5-7,10-12,16H,2-4,8-9H2,1H3/b17-11-,23-20+.

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

(2E,5Z)-5-[(3-bromophenyl)methylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 462.44 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[(3-bromophenyl)methylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).