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

C27H18BrCl3N2O3S — CID 126129748

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

(5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126129748) has the molecular formula C27H18BrCl3N2O3S and a molecular weight of 636.78 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126129748
• Molecular Formula: C27H18BrCl3N2O3S
• Molecular Weight: 636.78 g/mol
• Exact Mass: 633.93
• IUPAC Name: (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cn(CCOc3ccccc3Cl)c3ccc(Br)cc23)C(=O)N1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H18BrCl3N2O3S/c28-18-6-8-23-20(12-18)17(14-32(23)9-10-36-24-4-2-1-3-21(24)30)11-25-26(34)33(27(35)37-25)15-16-5-7-19(29)13-22(16)31/h1-8,11-14H,9-10,15H2/b25-11-
• InChIKey: BVQKFUSNUPYBGX-GATIEOLUSA-N
• XLogP: 8.68
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.78
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126129748) is (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cn(CCOc3ccccc3Cl)c3ccc(Br)cc23)C(=O)N1Cc1ccc(Cl)cc1Cl.

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

The InChIKey is BVQKFUSNUPYBGX-GATIEOLUSA-N. The full InChI is InChI=1S/C27H18BrCl3N2O3S/c28-18-6-8-23-20(12-18)17(14-32(23)9-10-36-24-4-2-1-3-21(24)30)11-25-26(34)33(27(35)37-25)15-16-5-7-19(29)13-22(16)31/h1-8,11-14H,9-10,15H2/b25-11-.

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

(5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 636.78 g/mol, XLogP of 8.68, 7 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-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126129748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).