1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid

C34H22F6N8O4S2 — CID 158930703

IUPAC1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/2C17H11F3N4O2S/c2*1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16/h2*2-7H,1H3,(H,25,26)(H,21,22,23)
InChIKeyJJAAUUGDWKSLBD-UHFFFAOYSA-N
MW784.72 g/mol
LogP9.29
Rot. Bonds6

About 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid

1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 158930703) has the molecular formula C34H22F6N8O4S2 and a molecular weight of 784.72 g/mol. Its IUPAC name is 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID158930703
Molecular FormulaC34H22F6N8O4S2
Molecular Weight784.72 g/mol
Exact Mass784.11
IUPAC Name1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/2C17H11F3N4O2S/c2*1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16/h2*2-7H,1H3,(H,25,26)(H,21,22,23)
InChIKeyJJAAUUGDWKSLBD-UHFFFAOYSA-N
XLogP9.29
TPSA160.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.72
LogP ≤ 59.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

2-(5,6-Difluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzoimidazole-5-carboxylic acid
CID 53356439
2-(5,6-Difluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 53356441
6-Hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one
CID 58397381
7-Hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]heptan-1-one
CID 58397438
1-Methyl-2-(6-trifluoromethylsulfanyl-benzothiazol-2-ylamino)-1H-benzo-imidazole-5-carboxylic acid methyl ester
CID 58397468
2-(5-fluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzimidazole-5-carboxylic acid methyl ester
CID 58397476
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid
CID 58397517
2-(5-Fluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzimidazole-5-carboxylic acid
CID 58397592
2-(6-Fluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzimidazole-5-carboxylic acid
CID 58397615
2-(6-fluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzimidazole-5-carboxylic acid methyl ester
CID 58397644
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 58397678
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid
CID 58397685

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 158930703) is 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is JJAAUUGDWKSLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11F3N4O2S/c2*1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16/h2*2-7H,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 784.72 g/mol, XLogP of 9.29, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158930703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).