4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid

C16H10F3N3O3S — CID 166127588

IUPAC4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCc1cc(C(=O)O)cc2sc(NC(=O)c3ccc(C(F)(F)F)nc3)nc12
InChIInChI=1S/C16H10F3N3O3S/c1-7-4-9(14(24)25)5-10-12(7)21-15(26-10)22-13(23)8-2-3-11(20-6-8)16(17,18)19/h2-6H,1H3,(H,24,25)(H,21,22,23)
InChIKeyRJWVGJQAYABRJM-UHFFFAOYSA-N
MW381.34 g/mol
LogP3.97
Rot. Bonds3

About 4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid

4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 166127588) has the molecular formula C16H10F3N3O3S and a molecular weight of 381.34 g/mol. Its IUPAC name is 4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID166127588
Molecular FormulaC16H10F3N3O3S
Molecular Weight381.34 g/mol
Exact Mass381.04
IUPAC Name4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCc1cc(C(=O)O)cc2sc(NC(=O)c3ccc(C(F)(F)F)nc3)nc12
InChIInChI=1S/C16H10F3N3O3S/c1-7-4-9(14(24)25)5-10-12(7)21-15(26-10)22-13(23)8-2-3-11(20-6-8)16(17,18)19/h2-6H,1H3,(H,24,25)(H,21,22,23)
InChIKeyRJWVGJQAYABRJM-UHFFFAOYSA-N
XLogP3.97
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid (CID 166127588) is 4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid is Cc1cc(C(=O)O)cc2sc(NC(=O)c3ccc(C(F)(F)F)nc3)nc12.
What is the InChIKey of 4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is RJWVGJQAYABRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O3S/c1-7-4-9(14(24)25)5-10-12(7)21-15(26-10)22-13(23)8-2-3-11(20-6-8)16(17,18)19/h2-6H,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid?
4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 381.34 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 166127588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).