(5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C17H15FN2O2S — CID 1364262

IUPAC(5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2/SC(=O)N(C)C2=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O2S/c1-10-8-12(9-15-16(21)19(3)17(22)23-15)11(2)20(10)14-6-4-13(18)5-7-14/h4-9H,1-3H3/b15-9+
InChIKeyVENQLWYJJXDNOD-OQLLNIDSSA-N
MW330.38 g/mol
LogP3.90
Rot. Bonds2

About (5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 1364262) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is (5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID1364262
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC Name(5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2/SC(=O)N(C)C2=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O2S/c1-10-8-12(9-15-16(21)19(3)17(22)23-15)11(2)20(10)14-6-4-13(18)5-7-14/h4-9H,1-3H3/b15-9+
InChIKeyVENQLWYJJXDNOD-OQLLNIDSSA-N
XLogP3.90
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.90
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-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 1347392
3-[2,5-dimethyl-3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 2893488
(5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1340836
(5Z)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034607
(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126131742
(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 66485355
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-chloro-4-fluorophenyl)methyl]-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6165946
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 126233918
(5Z)-2-(2,4-dimethylphenyl)imino-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137034685
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137063570
3-ethyl-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1306735

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 1364262) is (5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2/SC(=O)N(C)C2=O)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of (5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is VENQLWYJJXDNOD-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c1-10-8-12(9-15-16(21)19(3)17(22)23-15)11(2)20(10)14-6-4-13(18)5-7-14/h4-9H,1-3H3/b15-9+.
What are the key properties of (5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 330.38 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1364262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).