3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride

C17H11ClF3N5OS — CID 87945762

IUPAC3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride
SMILESCl.Cn1cnc2c3nc(Nc4cc(C#N)ccc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C17H10F3N5OS.ClH/c1-25-8-22-14-11(25)3-5-13-15(14)24-16(27-13)23-10-6-9(7-21)2-4-12(10)26-17(18,19)20;/h2-6,8H,1H3,(H,23,24);1H
InChIKeyYOWVRFRAPQDAQK-UHFFFAOYSA-N
MW425.82 g/mol
LogP5.12
Rot. Bonds3

About 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride

3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride (PubChem CID 87945762) has the molecular formula C17H11ClF3N5OS and a molecular weight of 425.82 g/mol. Its IUPAC name is 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride
PubChem CID87945762
Molecular FormulaC17H11ClF3N5OS
Molecular Weight425.82 g/mol
Exact Mass425.03
IUPAC Name3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride
SMILESCl.Cn1cnc2c3nc(Nc4cc(C#N)ccc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C17H10F3N5OS.ClH/c1-25-8-22-14-11(25)3-5-13-15(14)24-16(27-13)23-10-6-9(7-21)2-4-12(10)26-17(18,19)20;/h2-6,8H,1H3,(H,23,24);1H
InChIKeyYOWVRFRAPQDAQK-UHFFFAOYSA-N
XLogP5.12
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.82
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carbonitrile
CID 58397497
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-6-carbonitrile
CID 58397758
(5-Fluoro-2-methoxy-phenyl)-[4-(1-methyl-1H-benzoimidazol-5-yl)-thiazol-2-yl]-amine
CID 86674176
1-Methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile
CID 87360128
3-[[4-(1-Methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide
CID 87941707
2,3-Difluoro-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide
CID 87943847
N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
CID 87943934
N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine
CID 87943935
N-(5-fluoro-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine
CID 87943938
N-(3,5-difluoro-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine
CID 87944155
3-Fluoro-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide
CID 87944203
4-Methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-5-(trifluoromethyl)benzamide;hydrochloride
CID 87944375

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride?
The IUPAC name of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride (CID 87945762) is 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride.
What is the SMILES notation for 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride?
The canonical SMILES for 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride is Cl.Cn1cnc2c3nc(Nc4cc(C#N)ccc4OC(F)(F)F)sc3ccc21.
What is the InChIKey of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride?
The InChIKey is YOWVRFRAPQDAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5OS.ClH/c1-25-8-22-14-11(25)3-5-13-15(14)24-16(27-13)23-10-6-9(7-21)2-4-12(10)26-17(18,19)20;/h2-6,8H,1H3,(H,23,24);1H.
What are the key properties of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride?
3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride has a molecular weight of 425.82 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride is sourced from PubChem (CID 87945762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).