(5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one

C26H22BrClN2O2S — CID 126007036

About (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126007036) has the molecular formula C26H22BrClN2O2S and a molecular weight of 541.90 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126007036
• Molecular Formula: C26H22BrClN2O2S
• Molecular Weight: 541.90 g/mol
• Exact Mass: 540.03
• IUPAC Name: (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)S/C(=N\c2ccccc2)N1C1CCCCC1
• InChI: InChI=1S/C26H22BrClN2O2S/c27-21-13-11-17(15-22(21)28)23-14-12-20(32-23)16-24-25(31)30(19-9-5-2-6-10-19)26(33-24)29-18-7-3-1-4-8-18/h1,3-4,7-8,11-16,19H,2,5-6,9-10H2/b24-16-,29-26-
• InChIKey: YUFNVIDPPQEJQV-TXLBOVLDSA-N
• XLogP: 8.30
• TPSA: 45.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.90
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one (CID 126007036) is (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)S/C(=N\c2ccccc2)N1C1CCCCC1.

What is the InChIKey of (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is YUFNVIDPPQEJQV-TXLBOVLDSA-N. The full InChI is InChI=1S/C26H22BrClN2O2S/c27-21-13-11-17(15-22(21)28)23-14-12-20(32-23)16-24-25(31)30(19-9-5-2-6-10-19)26(33-24)29-18-7-3-1-4-8-18/h1,3-4,7-8,11-16,19H,2,5-6,9-10H2/b24-16-,29-26-.

What are the key properties of (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 541.90 g/mol, XLogP of 8.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126007036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).