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

C17H13ClF3N5O2S — CID 87944411

IUPAC3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzamide;hydrochloride
SMILESCl.Cn1cnc2c3nc(Nc4cc(C(N)=O)ccc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C17H12F3N5O2S.ClH/c1-25-7-22-13-10(25)3-5-12-14(13)24-16(28-12)23-9-6-8(15(21)26)2-4-11(9)27-17(18,19)20;/h2-7H,1H3,(H2,21,26)(H,23,24);1H
InChIKeySDAWSDWLKYLTDP-UHFFFAOYSA-N
MW443.84 g/mol
LogP4.35
Rot. Bonds4

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

3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzamide;hydrochloride (PubChem CID 87944411) has the molecular formula C17H13ClF3N5O2S and a molecular weight of 443.84 g/mol. Its IUPAC name is 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzamide;hydrochloride
PubChem CID87944411
Molecular FormulaC17H13ClF3N5O2S
Molecular Weight443.84 g/mol
Exact Mass443.04
IUPAC Name3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzamide;hydrochloride
SMILESCl.Cn1cnc2c3nc(Nc4cc(C(N)=O)ccc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C17H12F3N5O2S.ClH/c1-25-7-22-13-10(25)3-5-12-14(13)24-16(28-12)23-9-6-8(15(21)26)2-4-11(9)27-17(18,19)20;/h2-7H,1H3,(H2,21,26)(H,23,24);1H
InChIKeySDAWSDWLKYLTDP-UHFFFAOYSA-N
XLogP4.35
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl amide
CID 77106020
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzo-imidazole-5-carboxylic acid (2-methoxy-ethyl)-amide
CID 57412069
1-Methyl-2-(5-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzimidazole-5-carboxylic acid methylamide
CID 58397508
N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-4-(trifluoromethoxy)benzamide
CID 58712670
N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 58801600
3-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-3H-benzoimidazole-5-carboxylic acid methylamide
CID 86656772
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid (2-trifluoromethoxy-ethyl)-amide
CID 86656776
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid (2-amino-ethyl)-amide hydrochloride
CID 86656821
1-(2-Methoxy-ethyl)-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methylamide
CID 86656850
3-(3-(1-methyl-1H-benzo[d]imidazol-4-yl)thioureido)-4-(trifluoromethoxy)benzamide
CID 86665412
N-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360097
1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride
CID 87360347

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzamide;hydrochloride?
The IUPAC name of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzamide;hydrochloride (CID 87944411) is 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzamide;hydrochloride.
What is the SMILES notation for 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzamide;hydrochloride?
The canonical SMILES for 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzamide;hydrochloride is Cl.Cn1cnc2c3nc(Nc4cc(C(N)=O)ccc4OC(F)(F)F)sc3ccc21.
What is the InChIKey of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzamide;hydrochloride?
The InChIKey is SDAWSDWLKYLTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O2S.ClH/c1-25-7-22-13-10(25)3-5-12-14(13)24-16(28-12)23-9-6-8(15(21)26)2-4-11(9)27-17(18,19)20;/h2-7H,1H3,(H2,21,26)(H,23,24);1H.
What are the key properties of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzamide;hydrochloride?
3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzamide;hydrochloride has a molecular weight of 443.84 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 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)benzamide;hydrochloride is sourced from PubChem (CID 87944411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).