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

C28H22BrClN2O2S — CID 126136519

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

(5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126136519) has the molecular formula C28H22BrClN2O2S and a molecular weight of 565.92 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126136519
• Molecular Formula: C28H22BrClN2O2S
• Molecular Weight: 565.92 g/mol
• Exact Mass: 564.03
• IUPAC Name: (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)C(=O)N1CCCc1ccccc1
• InChI: InChI=1S/C28H22BrClN2O2S/c29-22-10-13-25-24(16-22)21(18-31(25)17-20-8-11-23(30)12-9-20)15-26-27(33)32(28(34)35-26)14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-13,15-16,18H,4,7,14,17H2/b26-15-
• InChIKey: ITWKMHQFPIRLRP-YSMPRRRNSA-N
• XLogP: 7.77
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.92
LogP ≤ 5	7.77
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-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126136519) is (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)C(=O)N1CCCc1ccccc1.

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

The InChIKey is ITWKMHQFPIRLRP-YSMPRRRNSA-N. The full InChI is InChI=1S/C28H22BrClN2O2S/c29-22-10-13-25-24(16-22)21(18-31(25)17-20-8-11-23(30)12-9-20)15-26-27(33)32(28(34)35-26)14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-13,15-16,18H,4,7,14,17H2/b26-15-.

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

(5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 565.92 g/mol, XLogP of 7.77, 7 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-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126136519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).