(5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

C25H14BrCl2FN2O2S — CID 126154658

About (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126154658) has the molecular formula C25H14BrCl2FN2O2S and a molecular weight of 576.27 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126154658
• Molecular Formula: C25H14BrCl2FN2O2S
• Molecular Weight: 576.27 g/mol
• Exact Mass: 573.93
• IUPAC Name: (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccc(Br)cc23)C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C25H14BrCl2FN2O2S/c26-15-7-8-22-18(10-15)14(12-30(22)13-19-20(28)5-2-6-21(19)29)9-23-24(32)31(25(33)34-23)17-4-1-3-16(27)11-17/h1-12H,13H2/b23-9-
• InChIKey: PMUMTNJWRGNFTA-AQHIEDMUSA-N
• XLogP: 8.14
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.27
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126154658) is (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccc(Br)cc23)C(=O)N1c1cccc(Cl)c1.

What is the InChIKey of (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is PMUMTNJWRGNFTA-AQHIEDMUSA-N. The full InChI is InChI=1S/C25H14BrCl2FN2O2S/c26-15-7-8-22-18(10-15)14(12-30(22)13-19-20(28)5-2-6-21(19)29)9-23-24(32)31(25(33)34-23)17-4-1-3-16(27)11-17/h1-12H,13H2/b23-9-.

What are the key properties of (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 576.27 g/mol, XLogP of 8.14, 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-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126154658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).