2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid

C16H14F3N3O3S — CID 138029460

IUPAC2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1nc2c(s1)CCC(C(=O)O)C2
InChIInChI=1S/C16H14F3N3O3S/c1-7-9(3-5-12(20-7)16(17,18)19)13(23)22-15-21-10-6-8(14(24)25)2-4-11(10)26-15/h3,5,8H,2,4,6H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyFHZNZAAABCLZEQ-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.31
Rot. Bonds3

About 2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid

2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid (PubChem CID 138029460) has the molecular formula C16H14F3N3O3S and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid
PubChem CID138029460
Molecular FormulaC16H14F3N3O3S
Molecular Weight385.37 g/mol
Exact Mass385.07
IUPAC Name2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1nc2c(s1)CCC(C(=O)O)C2
InChIInChI=1S/C16H14F3N3O3S/c1-7-9(3-5-12(20-7)16(17,18)19)13(23)22-15-21-10-6-8(14(24)25)2-4-11(10)26-15/h3,5,8H,2,4,6H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyFHZNZAAABCLZEQ-UHFFFAOYSA-N
XLogP3.31
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid with MolForge

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Related Compounds

N-(4-acetamidophenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 31847359
N-cyclohexyl-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 31852499
N-(4-acetylphenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 71898029
2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 115038076
(6R)-2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 11528967
3-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 119140189
1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 2782900
1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]piperidine-2-carboxylic acid
CID 119137791
2-[1-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutyl]acetic acid
CID 119218100
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 120944494
2,4-difluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43027585
N-(3-acetyl-4-chlorophenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 69235352

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid (CID 138029460) is 2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1nc2c(s1)CCC(C(=O)O)C2.
What is the InChIKey of 2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is FHZNZAAABCLZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3S/c1-7-9(3-5-12(20-7)16(17,18)19)13(23)22-15-21-10-6-8(14(24)25)2-4-11(10)26-15/h3,5,8H,2,4,6H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid?
2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 385.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 138029460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).