2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile

C16H9F3N2OS — CID 175011283

IUPAC2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile
SMILESCOc1ccc2nc(C(F)(F)F)sc2c1-c1ccccc1C#N
InChIInChI=1S/C16H9F3N2OS/c1-22-12-7-6-11-14(23-15(21-11)16(17,18)19)13(12)10-5-3-2-4-9(10)8-20/h2-7H,1H3
InChIKeyGMXBFWAIFGHUMP-UHFFFAOYSA-N
MW334.32 g/mol
LogP4.86
Rot. Bonds2

About 2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile

2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile (PubChem CID 175011283) has the molecular formula C16H9F3N2OS and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile.

Molecular Properties

Compound Name2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile
PubChem CID175011283
Molecular FormulaC16H9F3N2OS
Molecular Weight334.32 g/mol
Exact Mass334.04
IUPAC Name2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile
SMILESCOc1ccc2nc(C(F)(F)F)sc2c1-c1ccccc1C#N
InChIInChI=1S/C16H9F3N2OS/c1-22-12-7-6-11-14(23-15(21-11)16(17,18)19)13(12)10-5-3-2-4-9(10)8-20/h2-7H,1H3
InChIKeyGMXBFWAIFGHUMP-UHFFFAOYSA-N
XLogP4.86
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole
CID 162034856
4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carbonitrile
CID 131985771
5-methoxy-2-phenyl-4-(trifluoromethyl)benzonitrile
CID 175277844
2-(2-methoxy-4-methylphenyl)benzonitrile
CID 19389898
2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile
CID 91882986
4-(2-methoxyphenyl)-2,6-dimethylpyridine-3,5-dicarbonitrile
CID 3721414
4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid
CID 68525752
4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile
CID 141019313
2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile
CID 118902982
6,7-dimethoxy-2-phenyl-1,3-benzothiazole
CID 101432733
4-(2-methoxyphenyl)benzene-1,2-dicarbonitrile
CID 15889206
3,4-dimethoxy-2-phenylbenzonitrile
CID 67635985

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile?
The IUPAC name of 2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile (CID 175011283) is 2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile.
What is the SMILES notation for 2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile?
The canonical SMILES for 2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile is COc1ccc2nc(C(F)(F)F)sc2c1-c1ccccc1C#N.
What is the InChIKey of 2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile?
The InChIKey is GMXBFWAIFGHUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2OS/c1-22-12-7-6-11-14(23-15(21-11)16(17,18)19)13(12)10-5-3-2-4-9(10)8-20/h2-7H,1H3.
What are the key properties of 2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile?
2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile has a molecular weight of 334.32 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-2-(trifluoromethyl)-1,3-benzothiazol-7-yl]benzonitrile is sourced from PubChem (CID 175011283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).