2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid

C10H6F3NO3S — CID 90417650

IUPAC2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(OC(F)(F)F)cc2s1
InChIInChI=1S/C10H6F3NO3S/c1-4-14-8-6(9(15)16)2-5(3-7(8)18-4)17-10(11,12)13/h2-3H,1H3,(H,15,16)
InChIKeyNUFRNAXRJONWEC-UHFFFAOYSA-N
MW277.22 g/mol
LogP3.20
Rot. Bonds2

About 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid

2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid (PubChem CID 90417650) has the molecular formula C10H6F3NO3S and a molecular weight of 277.22 g/mol. Its IUPAC name is 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid
PubChem CID90417650
Molecular FormulaC10H6F3NO3S
Molecular Weight277.22 g/mol
Exact Mass277.00
IUPAC Name2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(OC(F)(F)F)cc2s1
InChIInChI=1S/C10H6F3NO3S/c1-4-14-8-6(9(15)16)2-5(3-7(8)18-4)17-10(11,12)13/h2-3H,1H3,(H,15,16)
InChIKeyNUFRNAXRJONWEC-UHFFFAOYSA-N
XLogP3.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Fluoro-3-hydroxyphenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone
CID 56929162
Methyl 2-amino-6-methoxybenzo[d]thiazole-4-carboxylate
CID 131347969
2-(Trifluoromethyl)-4-methoxybenzo[D]thiazole-6-carboxylic acid
CID 23091952
[6-(Trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate
CID 57027275
2-(1,1,2,2,2-Pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid
CID 90001536
Methyl 6-fluoro-2-(trifluoromethyl)benzo[d]thiazole-4-carboxylate
CID 90417281
Methyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate
CID 90418524
2-(4-Fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470324
(2-Chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone
CID 134180920
1-(2-Chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol
CID 134181328
1-(2-Chloro-6-methoxy-1,3-benzothiazol-4-yl)-2,2,2-trifluoroethanol
CID 134181364
(2-Amino-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone
CID 134181445

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid (CID 90417650) is 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(OC(F)(F)F)cc2s1.
What is the InChIKey of 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is NUFRNAXRJONWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3S/c1-4-14-8-6(9(15)16)2-5(3-7(8)18-4)17-10(11,12)13/h2-3H,1H3,(H,15,16).
What are the key properties of 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid?
2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 277.22 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 90417650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).