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

C26H18BrFN2O2S — CID 126134305

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

(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126134305) has the molecular formula C26H18BrFN2O2S and a molecular weight of 521.41 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126134305
• Molecular Formula: C26H18BrFN2O2S
• Molecular Weight: 521.41 g/mol
• Exact Mass: 520.03
• IUPAC Name: (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(N2C(=O)S/C(=C\c3cn(Cc4ccccc4F)c4ccc(Br)cc34)C2=O)cc1
• InChI: InChI=1S/C26H18BrFN2O2S/c1-16-6-9-20(10-7-16)30-25(31)24(33-26(30)32)12-18-15-29(14-17-4-2-3-5-22(17)28)23-11-8-19(27)13-21(18)23/h2-13,15H,14H2,1H3/b24-12-
• InChIKey: RFWSVPJRDSPHPD-MSXFZWOLSA-N
• XLogP: 7.14
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	7.14
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-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione (CID 126134305) is (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione is Cc1ccc(N2C(=O)S/C(=C\c3cn(Cc4ccccc4F)c4ccc(Br)cc34)C2=O)cc1.

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

The InChIKey is RFWSVPJRDSPHPD-MSXFZWOLSA-N. The full InChI is InChI=1S/C26H18BrFN2O2S/c1-16-6-9-20(10-7-16)30-25(31)24(33-26(30)32)12-18-15-29(14-17-4-2-3-5-22(17)28)23-11-8-19(27)13-21(18)23/h2-13,15H,14H2,1H3/b24-12-.

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

(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 521.41 g/mol, XLogP of 7.14, 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-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126134305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).