3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile

C13H9F3N2S2 — CID 54071242

IUPAC3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile
SMILESCSc1cc(C(F)(F)F)ccc1-c1snc(C)c1C#N
InChIInChI=1S/C13H9F3N2S2/c1-7-10(6-17)12(20-18-7)9-4-3-8(13(14,15)16)5-11(9)19-2/h3-5H,1-2H3
InChIKeyMGPFMGZRYGMQEI-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.73
Rot. Bonds2

About 3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile

3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile (PubChem CID 54071242) has the molecular formula C13H9F3N2S2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile
PubChem CID54071242
Molecular FormulaC13H9F3N2S2
Molecular Weight314.36 g/mol
Exact Mass314.02
IUPAC Name3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile
SMILESCSc1cc(C(F)(F)F)ccc1-c1snc(C)c1C#N
InChIInChI=1S/C13H9F3N2S2/c1-7-10(6-17)12(20-18-7)9-4-3-8(13(14,15)16)5-11(9)19-2/h3-5H,1-2H3
InChIKeyMGPFMGZRYGMQEI-UHFFFAOYSA-N
XLogP4.73
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375532
5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375707
3-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile
CID 2781438
2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 10806286
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile
CID 134473360
[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanamine
CID 162349795
2-fluoro-1,3-bis(methylsulfanyl)-5-(trifluoromethyl)benzene
CID 164892485
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile
CID 43331177
2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396194
4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588526
2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene
CID 134093629
5-(3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376316

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile (CID 54071242) is 3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile is CSc1cc(C(F)(F)F)ccc1-c1snc(C)c1C#N.
What is the InChIKey of 3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile?
The InChIKey is MGPFMGZRYGMQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2S2/c1-7-10(6-17)12(20-18-7)9-4-3-8(13(14,15)16)5-11(9)19-2/h3-5H,1-2H3.
What are the key properties of 3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile?
3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile has a molecular weight of 314.36 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 54071242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).