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

C14H10N2O2S2 — CID 81239156

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid
SMILESCc1cc(Sc2nc3ccccc3s2)c(C(=O)O)cn1
InChIInChI=1S/C14H10N2O2S2/c1-8-6-12(9(7-15-8)13(17)18)20-14-16-10-4-2-3-5-11(10)19-14/h2-7H,1H3,(H,17,18)
InChIKeyGHXCOALEGCORNY-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.85
Rot. Bonds3

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

4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid (PubChem CID 81239156) has the molecular formula C14H10N2O2S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid
PubChem CID81239156
Molecular FormulaC14H10N2O2S2
Molecular Weight302.38 g/mol
Exact Mass302.02
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid
SMILESCc1cc(Sc2nc3ccccc3s2)c(C(=O)O)cn1
InChIInChI=1S/C14H10N2O2S2/c1-8-6-12(9(7-15-8)13(17)18)20-14-16-10-4-2-3-5-11(10)19-14/h2-7H,1H3,(H,17,18)
InChIKeyGHXCOALEGCORNY-UHFFFAOYSA-N
XLogP3.85
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid
CID 115547402
2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678696
4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid
CID 107282625
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 78843311
6-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 81238533
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
6-methyl-4-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81237651
4-(4-fluorophenyl)sulfanyl-6-methylpyridine-3-carboxylic acid
CID 81238999
4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde
CID 55238001
2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole
CID 58990212
4-(2,5-dichlorophenyl)sulfanyl-6-methylpyridine-3-carboxylic acid
CID 81239656

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid (CID 81239156) is 4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid is Cc1cc(Sc2nc3ccccc3s2)c(C(=O)O)cn1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid?
The InChIKey is GHXCOALEGCORNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S2/c1-8-6-12(9(7-15-8)13(17)18)20-14-16-10-4-2-3-5-11(10)19-14/h2-7H,1H3,(H,17,18).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid?
4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid has a molecular weight of 302.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 81239156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).