(5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

C26H25BrN2O2S — CID 126131649

IUPAC(5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESCc1cc(-n2c(C)cc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)c2C)cc(C)c1Br
InChIInChI=1S/C26H25BrN2O2S/c1-16-12-22(13-17(2)24(16)27)29-18(3)14-21(19(29)4)15-23-25(30)28(26(31)32-23)11-10-20-8-6-5-7-9-20/h5-9,12-15H,10-11H2,1-4H3/b23-15-
InChIKeyDXJVEVDMPSJUNE-HAHDFKILSA-N
MW509.47 g/mol
LogP6.75
Rot. Bonds5

About (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126131649) has the molecular formula C26H25BrN2O2S and a molecular weight of 509.47 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126131649
Molecular FormulaC26H25BrN2O2S
Molecular Weight509.47 g/mol
Exact Mass508.08
IUPAC Name(5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESCc1cc(-n2c(C)cc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)c2C)cc(C)c1Br
InChIInChI=1S/C26H25BrN2O2S/c1-16-12-22(13-17(2)24(16)27)29-18(3)14-21(19(29)4)15-23-25(30)28(26(31)32-23)11-10-20-8-6-5-7-9-20/h5-9,12-15H,10-11H2,1-4H3/b23-15-
InChIKeyDXJVEVDMPSJUNE-HAHDFKILSA-N
XLogP6.75
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-5-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126142327
(5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126147212
(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126137749
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664934
(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-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126151947
methyl 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642565
(5Z)-3-(2-phenylethyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126014629
(5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126217174
(5Z)-5-[(4-methoxy-3,5-dimethylphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126013656
(5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583569
(5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126250321

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126131649) is (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is Cc1cc(-n2c(C)cc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)c2C)cc(C)c1Br.
What is the InChIKey of (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is DXJVEVDMPSJUNE-HAHDFKILSA-N. The full InChI is InChI=1S/C26H25BrN2O2S/c1-16-12-22(13-17(2)24(16)27)29-18(3)14-21(19(29)4)15-23-25(30)28(26(31)32-23)11-10-20-8-6-5-7-9-20/h5-9,12-15H,10-11H2,1-4H3/b23-15-.
What are the key properties of (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 509.47 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126131649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).