N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride

C17H14ClF3N4OS — CID 87943934

IUPACN-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
SMILESCOc1ccc(C(F)(F)F)cc1Nc1nc2c(ccc3c2ncn3C)s1.Cl
InChIInChI=1S/C17H13F3N4OS.ClH/c1-24-8-21-14-11(24)4-6-13-15(14)23-16(26-13)22-10-7-9(17(18,19)20)3-5-12(10)25-2;/h3-8H,1-2H3,(H,22,23);1H
InChIKeyVCPGKSDVNBLORI-UHFFFAOYSA-N
MW414.84 g/mol
LogP5.38
Rot. Bonds3

About N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride

N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride (PubChem CID 87943934) has the molecular formula C17H14ClF3N4OS and a molecular weight of 414.84 g/mol. Its IUPAC name is N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
PubChem CID87943934
Molecular FormulaC17H14ClF3N4OS
Molecular Weight414.84 g/mol
Exact Mass414.05
IUPAC NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
SMILESCOc1ccc(C(F)(F)F)cc1Nc1nc2c(ccc3c2ncn3C)s1.Cl
InChIInChI=1S/C17H13F3N4OS.ClH/c1-24-8-21-14-11(24)4-6-13-15(14)23-16(26-13)22-10-7-9(17(18,19)20)3-5-12(10)25-2;/h3-8H,1-2H3,(H,22,23);1H
InChIKeyVCPGKSDVNBLORI-UHFFFAOYSA-N
XLogP5.38
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.84
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-1H-5-imidazolyl-2-methoxyaniline
CID 60147793
N-(3-(1H-imidazol-1-yl)propyl)-4-methoxy-7-methylbenzo[d]thiazol-2-amine
CID 45496435
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
N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 58801600
(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
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
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

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride?
The IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride (CID 87943934) is N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride.
What is the SMILES notation for N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride?
The canonical SMILES for N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride is COc1ccc(C(F)(F)F)cc1Nc1nc2c(ccc3c2ncn3C)s1.Cl.
What is the InChIKey of N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride?
The InChIKey is VCPGKSDVNBLORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4OS.ClH/c1-24-8-21-14-11(24)4-6-13-15(14)23-16(26-13)22-10-7-9(17(18,19)20)3-5-12(10)25-2;/h3-8H,1-2H3,(H,22,23);1H.
What are the key properties of N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride?
N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride has a molecular weight of 414.84 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride is sourced from PubChem (CID 87943934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).