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

C26H24BrN3OS2 — CID 18845706

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

(2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-3-cyclohexyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 18845706) has the molecular formula C26H24BrN3OS2 and a molecular weight of 538.54 g/mol. Its IUPAC name is (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-3-cyclohexyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-3-cyclohexyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 18845706
• Molecular Formula: C26H24BrN3OS2
• Molecular Weight: 538.54 g/mol
• Exact Mass: 537.05
• IUPAC Name: (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-3-cyclohexyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
• SMILES: C/C(=C1/S/C(=N/c2nc(-c3ccccc3)cs2)N(C2CCCCC2)C1=O)c1ccc(Br)cc1
• InChI: InChI=1S/C26H24BrN3OS2/c1-17(18-12-14-20(27)15-13-18)23-24(31)30(21-10-6-3-7-11-21)26(33-23)29-25-28-22(16-32-25)19-8-4-2-5-9-19/h2,4-5,8-9,12-16,21H,3,6-7,10-11H2,1H3/b23-17-,29-26+
• InChIKey: YICWENANTNXGJL-QLBFMJJISA-N
• XLogP: 7.90
• TPSA: 45.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	7.90
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-[1-(4-bromophenyl)ethylidene]-3-cyclohexyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-3-cyclohexyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 18845706) is (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-3-cyclohexyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-3-cyclohexyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is C/C(=C1/S/C(=N/c2nc(-c3ccccc3)cs2)N(C2CCCCC2)C1=O)c1ccc(Br)cc1.

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

The InChIKey is YICWENANTNXGJL-QLBFMJJISA-N. The full InChI is InChI=1S/C26H24BrN3OS2/c1-17(18-12-14-20(27)15-13-18)23-24(31)30(21-10-6-3-7-11-21)26(33-23)29-25-28-22(16-32-25)19-8-4-2-5-9-19/h2,4-5,8-9,12-16,21H,3,6-7,10-11H2,1H3/b23-17-,29-26+.

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

(2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-3-cyclohexyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 538.54 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-3-cyclohexyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).