(5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

C25H16BrClN2OS2 — CID 126138391

About (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126138391) has the molecular formula C25H16BrClN2OS2 and a molecular weight of 539.91 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126138391
• Molecular Formula: C25H16BrClN2OS2
• Molecular Weight: 539.91 g/mol
• Exact Mass: 537.96
• IUPAC Name: (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)SC(=S)N1c1ccccc1
• InChI: InChI=1S/C25H16BrClN2OS2/c26-18-8-11-22-21(13-18)17(15-28(22)14-16-6-9-19(27)10-7-16)12-23-24(30)29(25(31)32-23)20-4-2-1-3-5-20/h1-13,15H,14H2/b23-12-
• InChIKey: LABZTROLIKKNHF-FMCGGJTJSA-N
• XLogP: 7.51
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.91
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126138391) is (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)SC(=S)N1c1ccccc1.

What is the InChIKey of (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LABZTROLIKKNHF-FMCGGJTJSA-N. The full InChI is InChI=1S/C25H16BrClN2OS2/c26-18-8-11-22-21(13-18)17(15-28(22)14-16-6-9-19(27)10-7-16)12-23-24(30)29(25(31)32-23)20-4-2-1-3-5-20/h1-13,15H,14H2/b23-12-.

What are the key properties of (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 539.91 g/mol, XLogP of 7.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126138391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).