2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid

C15H12N2O2S2 — CID 60678696

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Sc2nc3ccccc3s2)n1
InChIInChI=1S/C15H12N2O2S2/c1-8-7-9(2)16-13(12(8)14(18)19)21-15-17-10-5-3-4-6-11(10)20-15/h3-7H,1-2H3,(H,18,19)
InChIKeyJRQBVSHUKBTDEK-UHFFFAOYSA-N
MW316.41 g/mol
LogP4.16
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid

2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 60678696) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID60678696
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Sc2nc3ccccc3s2)n1
InChIInChI=1S/C15H12N2O2S2/c1-8-7-9(2)16-13(12(8)14(18)19)21-15-17-10-5-3-4-6-11(10)20-15/h3-7H,1-2H3,(H,18,19)
InChIKeyJRQBVSHUKBTDEK-UHFFFAOYSA-N
XLogP4.16
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid
CID 81239156
4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid
CID 60677502
2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 78843311
2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
CID 2313642
4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid
CID 107282625
2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114072770
6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid
CID 54919493
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde
CID 55238001
2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid
CID 115547402

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (CID 60678696) is 2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(Sc2nc3ccccc3s2)n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is JRQBVSHUKBTDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c1-8-7-9(2)16-13(12(8)14(18)19)21-15-17-10-5-3-4-6-11(10)20-15/h3-7H,1-2H3,(H,18,19).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 316.41 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 60678696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).