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

C28H21BrClFN2O3S — CID 126136009

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

(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126136009) has the molecular formula C28H21BrClFN2O3S and a molecular weight of 599.91 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126136009
• Molecular Formula: C28H21BrClFN2O3S
• Molecular Weight: 599.91 g/mol
• Exact Mass: 598.01
• IUPAC Name: (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cn(CCCOc3ccccc3Cl)c3ccc(Br)cc23)C(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C28H21BrClFN2O3S/c29-20-8-11-24-22(15-20)19(17-32(24)12-3-13-36-25-5-2-1-4-23(25)30)14-26-27(34)33(28(35)37-26)16-18-6-9-21(31)10-7-18/h1-2,4-11,14-15,17H,3,12-13,16H2/b26-14-
• InChIKey: WBCHCRBFHUMJMZ-WGARJPEWSA-N
• XLogP: 7.90
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.91
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126136009) is (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cn(CCCOc3ccccc3Cl)c3ccc(Br)cc23)C(=O)N1Cc1ccc(F)cc1.

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

The InChIKey is WBCHCRBFHUMJMZ-WGARJPEWSA-N. The full InChI is InChI=1S/C28H21BrClFN2O3S/c29-20-8-11-24-22(15-20)19(17-32(24)12-3-13-36-25-5-2-1-4-23(25)30)14-26-27(34)33(28(35)37-26)16-18-6-9-21(31)10-7-18/h1-2,4-11,14-15,17H,3,12-13,16H2/b26-14-.

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

(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 599.91 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126136009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).