3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile

C11H6F3N3OS — CID 2726567

IUPAC3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ccccc2C(F)(F)F)s[nH]c1=O
InChIInChI=1S/C11H6F3N3OS/c12-11(13,14)7-3-1-2-4-8(7)16-10-6(5-15)9(18)17-19-10/h1-4,16H,(H,17,18)
InChIKeyRVAGAHLIJPXBEV-UHFFFAOYSA-N
MW285.25 g/mol
LogP3.07
Rot. Bonds2

About 3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile

3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile (PubChem CID 2726567) has the molecular formula C11H6F3N3OS and a molecular weight of 285.25 g/mol. Its IUPAC name is 3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile
PubChem CID2726567
Molecular FormulaC11H6F3N3OS
Molecular Weight285.25 g/mol
Exact Mass285.02
IUPAC Name3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ccccc2C(F)(F)F)s[nH]c1=O
InChIInChI=1S/C11H6F3N3OS/c12-11(13,14)7-3-1-2-4-8(7)16-10-6(5-15)9(18)17-19-10/h1-4,16H,(H,17,18)
InChIKeyRVAGAHLIJPXBEV-UHFFFAOYSA-N
XLogP3.07
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Cyano-N-[4-(trifluoromethyl)phenyl]acetamide
CID 3823803
5-Phenylamino-4-cyano-3-hydroxy-isothiazole
CID 2726555
5-(4-Chloro-3-(trifluoromethyl)phenylamino)-3-hydroxyisothiazole-4-carbonitrile
CID 16727881
Acetanilide, 2,2,2-trifluoro-2'-(trifluoromethyl)-
CID 200624
N-[4-cyano-2-(trifluoromethyl)phenyl]acetamide
CID 2736740
2-cyano-N-(2-methylphenyl)acetamide
CID 304920
2-cyano-N-(3-(trifluoromethyl)phenyl)acetamide
CID 359806
5-[3-Bromo-5-(trifluoromethyl)anilino]-3-oxo-isothiazole-4-carbonitrile
CID 16727919
5-(3-Fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
CID 22255989
5-(4-Fluoroanilino)-3-oxo-isothiazole-4-carbonitrile
CID 16727878
5-[3,5-Bis(trifluoromethyl)anilino]-3-oxo-isothiazole-4-carbonitrile
CID 16727885
2-Oxo-1,2-dihydroquinoline-3-carbonitrile
CID 2764577

Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile (CID 2726567) is 3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2ccccc2C(F)(F)F)s[nH]c1=O.
What is the InChIKey of 3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile?
The InChIKey is RVAGAHLIJPXBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3OS/c12-11(13,14)7-3-1-2-4-8(7)16-10-6(5-15)9(18)17-19-10/h1-4,16H,(H,17,18).
What are the key properties of 3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile?
3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile has a molecular weight of 285.25 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-[2-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 2726567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).