(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione

C25H25BrN2O3S — CID 126129798

IUPAC(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3C)c3ccc(Br)cc23)C1=O
InChIInChI=1S/C25H25BrN2O3S/c1-3-4-11-28-24(29)23(32-25(28)30)14-18-16-27(21-10-9-19(26)15-20(18)21)12-13-31-22-8-6-5-7-17(22)2/h5-10,14-16H,3-4,11-13H2,1-2H3/b23-14-
InChIKeyGNOHDVJZAQUBMO-UCQKPKSFSA-N
MW513.46 g/mol
LogP6.63
Rot. Bonds8

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

(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione (PubChem CID 126129798) has the molecular formula C25H25BrN2O3S and a molecular weight of 513.46 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
PubChem CID126129798
Molecular FormulaC25H25BrN2O3S
Molecular Weight513.46 g/mol
Exact Mass512.08
IUPAC Name(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3C)c3ccc(Br)cc23)C1=O
InChIInChI=1S/C25H25BrN2O3S/c1-3-4-11-28-24(29)23(32-25(28)30)14-18-16-27(21-10-9-19(26)15-20(18)21)12-13-31-22-8-6-5-7-17(22)2/h5-10,14-16H,3-4,11-13H2,1-2H3/b23-14-
InChIKeyGNOHDVJZAQUBMO-UCQKPKSFSA-N
XLogP6.63
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.46
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126141970
(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126151926
(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126144362
(5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126155395
(5Z)-3-butyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126136860
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126141568
2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione
CID 126137734
(5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126131045
(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
(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714290
(5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126155187
2-[5-bromo-3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
CID 126129540

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione (CID 126129798) is (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione is CCCCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3C)c3ccc(Br)cc23)C1=O.
What is the InChIKey of (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione?
The InChIKey is GNOHDVJZAQUBMO-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H25BrN2O3S/c1-3-4-11-28-24(29)23(32-25(28)30)14-18-16-27(21-10-9-19(26)15-20(18)21)12-13-31-22-8-6-5-7-17(22)2/h5-10,14-16H,3-4,11-13H2,1-2H3/b23-14-.
What are the key properties of (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione has a molecular weight of 513.46 g/mol, XLogP of 6.63, 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-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126129798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).