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

C30H32N2O2S — CID 126142327

IUPAC(5Z)-5-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c(C)n1-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C30H32N2O2S/c1-21-19-26(20-28-29(33)31(30(34)35-28)18-17-23-9-5-3-6-10-23)22(2)32(21)27-15-13-25(14-16-27)24-11-7-4-8-12-24/h3,5-6,9-10,13-16,19-20,24H,4,7-8,11-12,17-18H2,1-2H3/b28-20-
InChIKeyWAWXLKQRADBEGJ-RRAHZORUSA-N
MW484.67 g/mol
LogP7.42
Rot. Bonds6

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

(5Z)-5-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126142327) has the molecular formula C30H32N2O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126142327
Molecular FormulaC30H32N2O2S
Molecular Weight484.67 g/mol
Exact Mass484.22
IUPAC Name(5Z)-5-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c(C)n1-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C30H32N2O2S/c1-21-19-26(20-28-29(33)31(30(34)35-28)18-17-23-9-5-3-6-10-23)22(2)32(21)27-15-13-25(14-16-27)24-11-7-4-8-12-24/h3,5-6,9-10,13-16,19-20,24H,4,7-8,11-12,17-18H2,1-2H3/b28-20-
InChIKeyWAWXLKQRADBEGJ-RRAHZORUSA-N
XLogP7.42
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 57.42
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-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126131649
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664934
methyl 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642565
(5E)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871780
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4986106
(5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126147212
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 3837048
(5Z)-3-(2-phenylethyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126014629
(5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126250321
3-ethyl-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1306735
4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126142714
(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 1399560

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126142327) is (5Z)-5-[[1-(4-cyclohexylphenyl)-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-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c(C)n1-c1ccc(C2CCCCC2)cc1.
What is the InChIKey of (5Z)-5-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is WAWXLKQRADBEGJ-RRAHZORUSA-N. The full InChI is InChI=1S/C30H32N2O2S/c1-21-19-26(20-28-29(33)31(30(34)35-28)18-17-23-9-5-3-6-10-23)22(2)32(21)27-15-13-25(14-16-27)24-11-7-4-8-12-24/h3,5-6,9-10,13-16,19-20,24H,4,7-8,11-12,17-18H2,1-2H3/b28-20-.
What are the key properties of (5Z)-5-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 484.67 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126142327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).