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

C18H15ClF3N5O2S — CID 87944375

IUPAC4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCOc1c(Nc2nc3c(ccc4c3ncn4C)s2)cc(C(N)=O)cc1C(F)(F)F.Cl
InChIInChI=1S/C18H14F3N5O2S.ClH/c1-26-7-23-13-11(26)3-4-12-14(13)25-17(29-12)24-10-6-8(16(22)27)5-9(15(10)28-2)18(19,20)21;/h3-7H,1-2H3,(H2,22,27)(H,24,25);1H
InChIKeyNRJSHCLOMYQBKJ-UHFFFAOYSA-N
MW457.87 g/mol
LogP4.47
Rot. Bonds4

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

4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-5-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 87944375) has the molecular formula C18H15ClF3N5O2S and a molecular weight of 457.87 g/mol. Its IUPAC name is 4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-5-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-5-(trifluoromethyl)benzamide;hydrochloride
PubChem CID87944375
Molecular FormulaC18H15ClF3N5O2S
Molecular Weight457.87 g/mol
Exact Mass457.06
IUPAC Name4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCOc1c(Nc2nc3c(ccc4c3ncn4C)s2)cc(C(N)=O)cc1C(F)(F)F.Cl
InChIInChI=1S/C18H14F3N5O2S.ClH/c1-26-7-23-13-11(26)3-4-12-14(13)25-17(29-12)24-10-6-8(16(22)27)5-9(15(10)28-2)18(19,20)21;/h3-7H,1-2H3,(H2,22,27)(H,24,25);1H
InChIKeyNRJSHCLOMYQBKJ-UHFFFAOYSA-N
XLogP4.47
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 58801600
3-(3-(1-methyl-1H-benzo[d]imidazol-4-yl)thioureido)-4-(trifluoromethoxy)benzamide
CID 86665412
3-[[4-(1-Methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzamide
CID 87941809
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
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
CID 87944376
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
3-[(6-Methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile;hydrochloride
CID 87945762
3-[(6-Methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzonitrile
CID 87945763

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-5-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-5-(trifluoromethyl)benzamide;hydrochloride (CID 87944375) is 4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-5-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-5-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-5-(trifluoromethyl)benzamide;hydrochloride is COc1c(Nc2nc3c(ccc4c3ncn4C)s2)cc(C(N)=O)cc1C(F)(F)F.Cl.
What is the InChIKey of 4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-5-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is NRJSHCLOMYQBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2S.ClH/c1-26-7-23-13-11(26)3-4-12-14(13)25-17(29-12)24-10-6-8(16(22)27)5-9(15(10)28-2)18(19,20)21;/h3-7H,1-2H3,(H2,22,27)(H,24,25);1H.
What are the key properties of 4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-5-(trifluoromethyl)benzamide;hydrochloride?
4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-5-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 457.87 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-5-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 87944375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).