(5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C19H21FN4OS — CID 57397319

IUPAC(5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCC/N=C1/S/C(=C\c2cc(C)n(-c3ncccc3F)c2C)C(=O)N1CC
InChIInChI=1S/C19H21FN4OS/c1-5-21-19-23(6-2)18(25)16(26-19)11-14-10-12(3)24(13(14)4)17-15(20)8-7-9-22-17/h7-11H,5-6H2,1-4H3/b16-11-,21-19+
InChIKeyRIBQXWFUZXZAGP-DDRRTAJHSA-N
MW372.47 g/mol
LogP3.94
Rot. Bonds4

About (5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 57397319) has the molecular formula C19H21FN4OS and a molecular weight of 372.47 g/mol. Its IUPAC name is (5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID57397319
Molecular FormulaC19H21FN4OS
Molecular Weight372.47 g/mol
Exact Mass372.14
IUPAC Name(5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCC/N=C1/S/C(=C\c2cc(C)n(-c3ncccc3F)c2C)C(=O)N1CC
InChIInChI=1S/C19H21FN4OS/c1-5-21-19-23(6-2)18(25)16(26-19)11-14-10-12(3)24(13(14)4)17-15(20)8-7-9-22-17/h7-11H,5-6H2,1-4H3/b16-11-,21-19+
InChIKeyRIBQXWFUZXZAGP-DDRRTAJHSA-N
XLogP3.94
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 6274134
(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126248287
(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126227191
(5Z)-3-ethyl-2-ethylimino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838722
(5E)-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126254503
(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126078619
(5Z)-3-ethyl-2-ethylimino-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838724
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 126233918
(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126253497
(5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126245817
3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
CID 21234602
(5E)-3-ethyl-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126230906

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 57397319) is (5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is CC/N=C1/S/C(=C\c2cc(C)n(-c3ncccc3F)c2C)C(=O)N1CC.
What is the InChIKey of (5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is RIBQXWFUZXZAGP-DDRRTAJHSA-N. The full InChI is InChI=1S/C19H21FN4OS/c1-5-21-19-23(6-2)18(25)16(26-19)11-14-10-12(3)24(13(14)4)17-15(20)8-7-9-22-17/h7-11H,5-6H2,1-4H3/b16-11-,21-19+.
What are the key properties of (5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 372.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-2-ethylimino-5-[[1-(3-fluoro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 57397319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).