1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate

C15H9F3N2O2S — CID 33167619

IUPAC1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H9F3N2O2S/c16-15(17,18)12-6-5-9(7-19-12)14(21)22-8-13-20-10-3-1-2-4-11(10)23-13/h1-7H,8H2
InChIKeyVPYFXQPLUPGJMD-UHFFFAOYSA-N
MW338.31 g/mol
LogP4.07
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate

1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 33167619) has the molecular formula C15H9F3N2O2S and a molecular weight of 338.31 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID33167619
Molecular FormulaC15H9F3N2O2S
Molecular Weight338.31 g/mol
Exact Mass338.03
IUPAC Name1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H9F3N2O2S/c16-15(17,18)12-6-5-9(7-19-12)14(21)22-8-13-20-10-3-1-2-4-11(10)23-13/h1-7H,8H2
InChIKeyVPYFXQPLUPGJMD-UHFFFAOYSA-N
XLogP4.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
CID 9413481
1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943567
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 52722170
N-(1,3-benzothiazol-2-yl)-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 34261151
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55645662
1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494
1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257259
1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
CID 7700463
3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
CID 104631513

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate (CID 33167619) is 1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate is O=C(OCc1nc2ccccc2s1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is VPYFXQPLUPGJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2S/c16-15(17,18)12-6-5-9(7-19-12)14(21)22-8-13-20-10-3-1-2-4-11(10)23-13/h1-7H,8H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate?
1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 338.31 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 33167619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).