3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile

C18H15FN4OS2 — CID 2184325

IUPAC3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile
SMILESCCN1C(=O)/C(=C\c2cn(CCC#N)nc2-c2ccc(F)cc2)SC1=S
InChIInChI=1S/C18H15FN4OS2/c1-2-23-17(24)15(26-18(23)25)10-13-11-22(9-3-8-20)21-16(13)12-4-6-14(19)7-5-12/h4-7,10-11H,2-3,9H2,1H3/b15-10+
InChIKeyYJOUENSLEHTJPQ-XNTDXEJSSA-N
MW386.48 g/mol
LogP3.82
Rot. Bonds5

About 3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile

3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile (PubChem CID 2184325) has the molecular formula C18H15FN4OS2 and a molecular weight of 386.48 g/mol. Its IUPAC name is 3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile
PubChem CID2184325
Molecular FormulaC18H15FN4OS2
Molecular Weight386.48 g/mol
Exact Mass386.07
IUPAC Name3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile
SMILESCCN1C(=O)/C(=C\c2cn(CCC#N)nc2-c2ccc(F)cc2)SC1=S
InChIInChI=1S/C18H15FN4OS2/c1-2-23-17(24)15(26-18(23)25)10-13-11-22(9-3-8-20)21-16(13)12-4-6-14(19)7-5-12/h4-7,10-11H,2-3,9H2,1H3/b15-10+
InChIKeyYJOUENSLEHTJPQ-XNTDXEJSSA-N
XLogP3.82
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-{[1,3-bis(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 24797013
[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-N,N-diethylcarboxamide
CID 2471334
5-((1,3-Diphenyl-1H-pyrazol-4-yl)methylene)-2-mercaptothiazol-4(5H)-one
CID 1526878
(5Z)-3-ethyl-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2316502
(5E)-3-ethyl-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2316503
2-[(5E)-3-(2-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 2395667
1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-ylcarbonyl)piperidine
CID 16189902
5-[(1-acetyl-3-phenyl-1H-pyrazol-4-yl)methylene]-3-ethyl-2-(ethylimino)-1,3-thiazolidin-4-one
CID 1803739
2-[(5Z)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 2401689
N-[(2E,5Z)-5-{[3-(4-fluorophenyl)-1-propanoyl-1H-pyrazol-4-yl]methylidene}-4-oxo-1,3-thiazolidin-2-ylidene]propanamide
CID 5292189
2-[(5E)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 2401686
(5Z)-5-[(1,3-Diphenyl-1H-pyrazol-4-YL)methylene]-3-(2-methoxyethyl)-2-thioxo-1,3-thiazolidin-4-one
CID 2139116

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile (CID 2184325) is 3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile is CCN1C(=O)/C(=C\c2cn(CCC#N)nc2-c2ccc(F)cc2)SC1=S.
What is the InChIKey of 3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile?
The InChIKey is YJOUENSLEHTJPQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15FN4OS2/c1-2-23-17(24)15(26-18(23)25)10-13-11-22(9-3-8-20)21-16(13)12-4-6-14(19)7-5-12/h4-7,10-11H,2-3,9H2,1H3/b15-10+.
What are the key properties of 3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile?
3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile has a molecular weight of 386.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 2184325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).