2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile

C10H6F3N3OS — CID 10516369

IUPAC2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CC#N
InChIInChI=1S/C10H6F3N3OS/c11-10(12,13)17-6-1-2-7-8(5-6)18-9(15)16(7)4-3-14/h1-2,5,15H,4H2/b15-9-
InChIKeyISHLSJJIIVFBKT-DHDCSXOGSA-N
MW273.24 g/mol
LogP2.60
Rot. Bonds2

About 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile

2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile (PubChem CID 10516369) has the molecular formula C10H6F3N3OS and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile
PubChem CID10516369
Molecular FormulaC10H6F3N3OS
Molecular Weight273.24 g/mol
Exact Mass273.02
IUPAC Name2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CC#N
InChIInChI=1S/C10H6F3N3OS/c11-10(12,13)17-6-1-2-7-8(5-6)18-9(15)16(7)4-3-14/h1-2,5,15H,4H2/b15-9-
InChIKeyISHLSJJIIVFBKT-DHDCSXOGSA-N
XLogP2.60
TPSA61.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid
CID 3076376
3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
CID 14674477
3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
CID 67922388
3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 3076386
3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 10550153
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride
CID 19784255
6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine
CID 56724913
3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 19985474
3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 14836835
2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride
CID 3076383
2-propan-2-yl-6-(trifluoromethoxy)imidazo[2,1-b][1,3]benzothiazol-1-amine
CID 177144030
5-methyl-3-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine
CID 21480091

Frequently Asked Questions

What is the IUPAC name of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile?
The IUPAC name of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile (CID 10516369) is 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile?
The canonical SMILES for 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CC#N.
What is the InChIKey of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile?
The InChIKey is ISHLSJJIIVFBKT-DHDCSXOGSA-N. The full InChI is InChI=1S/C10H6F3N3OS/c11-10(12,13)17-6-1-2-7-8(5-6)18-9(15)16(7)4-3-14/h1-2,5,15H,4H2/b15-9-.
What are the key properties of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile?
2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile has a molecular weight of 273.24 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile is sourced from PubChem (CID 10516369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).