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

C17H11ClF3N5OS — CID 87944378

IUPAC4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile;hydrochloride
SMILESCl.Cn1cnc2c3nc(Nc4ccc(C#N)cc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C17H10F3N5OS.ClH/c1-25-8-22-14-11(25)4-5-13-15(14)24-16(27-13)23-10-3-2-9(7-21)6-12(10)26-17(18,19)20;/h2-6,8H,1H3,(H,23,24);1H
InChIKeyAKCILVPYHLFNQO-UHFFFAOYSA-N
MW425.82 g/mol
LogP5.12
Rot. Bonds3

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

4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile;hydrochloride (PubChem CID 87944378) has the molecular formula C17H11ClF3N5OS and a molecular weight of 425.82 g/mol. Its IUPAC name is 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile;hydrochloride
PubChem CID87944378
Molecular FormulaC17H11ClF3N5OS
Molecular Weight425.82 g/mol
Exact Mass425.03
IUPAC Name4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile;hydrochloride
SMILESCl.Cn1cnc2c3nc(Nc4ccc(C#N)cc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C17H10F3N5OS.ClH/c1-25-8-22-14-11(25)4-5-13-15(14)24-16(27-13)23-10-3-2-9(7-21)6-12(10)26-17(18,19)20;/h2-6,8H,1H3,(H,23,24);1H
InChIKeyAKCILVPYHLFNQO-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

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

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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
1-(4-Cyano-2-trifluoromethoxy-phenyl)-3-(1-methyl-1H-benzoimidazol-4-yl)-thiourea
CID 86665428
(5-Fluoro-2-methoxy-phenyl)-[4-(1-methyl-1H-benzoimidazol-5-yl)-thiazol-2-yl]-amine
CID 86674176
3-[[4-(1-Methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide
CID 87941707
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
4-[(6-Methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile
CID 87944379
3-[(6-Methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzamide;hydrochloride
CID 87944411
3-[(6-Methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzamide
CID 87944412

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile;hydrochloride?
The IUPAC name of 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile;hydrochloride (CID 87944378) is 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile;hydrochloride?
The canonical SMILES for 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile;hydrochloride is Cl.Cn1cnc2c3nc(Nc4ccc(C#N)cc4OC(F)(F)F)sc3ccc21.
What is the InChIKey of 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile;hydrochloride?
The InChIKey is AKCILVPYHLFNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5OS.ClH/c1-25-8-22-14-11(25)4-5-13-15(14)24-16(27-13)23-10-3-2-9(7-21)6-12(10)26-17(18,19)20;/h2-6,8H,1H3,(H,23,24);1H.
What are the key properties of 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile;hydrochloride?
4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(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 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile;hydrochloride is sourced from PubChem (CID 87944378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).