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

C29H25BrN2O3S — CID 126141568

IUPAC(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(OCCn2cc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C29H25BrN2O3S/c1-20-7-10-24(11-8-20)35-16-15-31-19-22(25-18-23(30)9-12-26(25)31)17-27-28(33)32(29(34)36-27)14-13-21-5-3-2-4-6-21/h2-12,17-19H,13-16H2,1H3/b27-17-
InChIKeyXZLBZJZPASOGEJ-PKAZHMFMSA-N
MW561.50 g/mol
LogP7.07
Rot. Bonds8

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

(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126141568) has the molecular formula C29H25BrN2O3S and a molecular weight of 561.50 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126141568
Molecular FormulaC29H25BrN2O3S
Molecular Weight561.50 g/mol
Exact Mass560.08
IUPAC Name(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(OCCn2cc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C29H25BrN2O3S/c1-20-7-10-24(11-8-20)35-16-15-31-19-22(25-18-23(30)9-12-26(25)31)17-27-28(33)32(29(34)36-27)14-13-21-5-3-2-4-6-21/h2-12,17-19H,13-16H2,1H3/b27-17-
InChIKeyXZLBZJZPASOGEJ-PKAZHMFMSA-N
XLogP7.07
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.50
LogP ≤ 57.07
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'}

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Related Compounds

(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126151913
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126132628
(5Z)-5-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126134508
(5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126155187
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126141208
(5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126136100
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126147891
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
(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)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126143453
(5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126143480
(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126141970

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126141568) is (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is Cc1ccc(OCCn2cc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)c3cc(Br)ccc32)cc1.
What is the InChIKey of (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is XZLBZJZPASOGEJ-PKAZHMFMSA-N. The full InChI is InChI=1S/C29H25BrN2O3S/c1-20-7-10-24(11-8-20)35-16-15-31-19-22(25-18-23(30)9-12-26(25)31)17-27-28(33)32(29(34)36-27)14-13-21-5-3-2-4-6-21/h2-12,17-19H,13-16H2,1H3/b27-17-.
What are the key properties of (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 561.50 g/mol, XLogP of 7.07, 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-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126141568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).