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

C23H19BrCl2N2O2S — CID 126145784

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

(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126145784) has the molecular formula C23H19BrCl2N2O2S and a molecular weight of 538.29 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126145784
• Molecular Formula: C23H19BrCl2N2O2S
• Molecular Weight: 538.29 g/mol
• Exact Mass: 535.97
• IUPAC Name: (5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccc(Br)cc23)C1=O
• InChI: InChI=1S/C23H19BrCl2N2O2S/c1-13(2)10-28-22(29)21(31-23(28)30)7-15-12-27(20-6-4-16(24)8-18(15)20)11-14-3-5-17(25)9-19(14)26/h3-9,12-13H,10-11H2,1-2H3/b21-7-
• InChIKey: NYATXKXYLGRGEL-YXSASFKJSA-N
• XLogP: 7.45
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.29
LogP ≤ 5	7.45
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-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (CID 126145784) is (5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is CC(C)CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccc(Br)cc23)C1=O.

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

The InChIKey is NYATXKXYLGRGEL-YXSASFKJSA-N. The full InChI is InChI=1S/C23H19BrCl2N2O2S/c1-13(2)10-28-22(29)21(31-23(28)30)7-15-12-27(20-6-4-16(24)8-18(15)20)11-14-3-5-17(25)9-19(14)26/h3-9,12-13H,10-11H2,1-2H3/b21-7-.

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

(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 538.29 g/mol, XLogP of 7.45, 5 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-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126145784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).