5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C20H20N2O2S — CID 3837048

IUPAC5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)SC(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C1=O
InChIInChI=1S/C20H20N2O2S/c1-5-10-21-19(23)18(25-20(21)24)12-16-11-14(3)22(15(16)4)17-8-6-13(2)7-9-17/h5-9,11-12H,1,10H2,2-4H3
InChIKeyQVGOZZPWBOZNKW-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.62
Rot. Bonds4

About 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 3837048) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID3837048
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)SC(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C1=O
InChIInChI=1S/C20H20N2O2S/c1-5-10-21-19(23)18(25-20(21)24)12-16-11-14(3)22(15(16)4)17-8-6-13(2)7-9-17/h5-9,11-12H,1,10H2,2-4H3
InChIKeyQVGOZZPWBOZNKW-UHFFFAOYSA-N
XLogP4.62
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126108175
(5E)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126105705
(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126104864
(5E)-5-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126075954
(5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126070488
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664934
(5Z)-5-[[4-(4-methylphenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888187
3-ethyl-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1306735
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 6083714
(5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1321237
5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 3459433
methyl 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642565

Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 3837048) is 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)SC(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C1=O.
What is the InChIKey of 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is QVGOZZPWBOZNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-5-10-21-19(23)18(25-20(21)24)12-16-11-14(3)22(15(16)4)17-8-6-13(2)7-9-17/h5-9,11-12H,1,10H2,2-4H3.
What are the key properties of 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 352.46 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3837048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).