(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione

C20H21BrN2O3S — CID 126137749

IUPAC(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
SMILESCOCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(Br)c(C)c3)c2C)C1=O
InChIInChI=1S/C20H21BrN2O3S/c1-12-9-16(5-6-17(12)21)23-13(2)10-15(14(23)3)11-18-19(24)22(7-8-26-4)20(25)27-18/h5-6,9-11H,7-8H2,1-4H3/b18-11+
InChIKeyVTLORDTXQOYBPA-WOJGMQOQSA-N
MW449.37 g/mol
LogP4.85
Rot. Bonds5

About (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126137749) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126137749
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
SMILESCOCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(Br)c(C)c3)c2C)C1=O
InChIInChI=1S/C20H21BrN2O3S/c1-12-9-16(5-6-17(12)21)23-13(2)10-15(14(23)3)11-18-19(24)22(7-8-26-4)20(25)27-18/h5-6,9-11H,7-8H2,1-4H3/b18-11+
InChIKeyVTLORDTXQOYBPA-WOJGMQOQSA-N
XLogP4.85
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126251972
(5Z)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155204
(5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126151728
4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126142714
(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126138742
(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126151902
(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126141277
ethyl 4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126138203
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126147157
(5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126250321
(5Z)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126150482
methyl 4-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126234238

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126137749) is (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is COCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(Br)c(C)c3)c2C)C1=O.
What is the InChIKey of (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is VTLORDTXQOYBPA-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-12-9-16(5-6-17(12)21)23-13(2)10-15(14(23)3)11-18-19(24)22(7-8-26-4)20(25)27-18/h5-6,9-11H,7-8H2,1-4H3/b18-11+.
What are the key properties of (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 449.37 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126137749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).