4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile

C13H9F3N2O2S2 — CID 91662751

IUPAC4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ncc(CS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)s1
InChIInChI=1S/C13H9F3N2O2S2/c1-8-18-6-10(21-8)7-22(19,20)11-3-2-9(5-17)12(4-11)13(14,15)16/h2-4,6H,7H2,1H3
InChIKeyHYJQSUYYZGVZBW-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.32
Rot. Bonds3

About 4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile

4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91662751) has the molecular formula C13H9F3N2O2S2 and a molecular weight of 346.36 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile
PubChem CID91662751
Molecular FormulaC13H9F3N2O2S2
Molecular Weight346.36 g/mol
Exact Mass346.01
IUPAC Name4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ncc(CS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)s1
InChIInChI=1S/C13H9F3N2O2S2/c1-8-18-6-10(21-8)7-22(19,20)11-3-2-9(5-17)12(4-11)13(14,15)16/h2-4,6H,7H2,1H3
InChIKeyHYJQSUYYZGVZBW-UHFFFAOYSA-N
XLogP3.32
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide
CID 119988446
4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119973335
4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile
CID 60764390
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 133326030
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide
CID 94188912
4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile
CID 71975014
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-cyano-N-methyl-N-piperidin-4-yl-3-(trifluoromethyl)benzenesulfonamide
CID 119966060
2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile
CID 165176010
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
N-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide
CID 167806443

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile (CID 91662751) is 4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile is Cc1ncc(CS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)s1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HYJQSUYYZGVZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2S2/c1-8-18-6-10(21-8)7-22(19,20)11-3-2-9(5-17)12(4-11)13(14,15)16/h2-4,6H,7H2,1H3.
What are the key properties of 4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile?
4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 346.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91662751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).