6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid

C12H12N2O2S2 — CID 55035291

IUPAC6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid
SMILESCc1ncsc1CCSc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H12N2O2S2/c1-8-10(18-7-14-8)4-5-17-11-3-2-9(6-13-11)12(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyQFKKHBSYEMYNKL-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.88
Rot. Bonds5

About 6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid

6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 55035291) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid
PubChem CID55035291
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid
SMILESCc1ncsc1CCSc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H12N2O2S2/c1-8-10(18-7-14-8)4-5-17-11-3-2-9(6-13-11)12(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyQFKKHBSYEMYNKL-UHFFFAOYSA-N
XLogP2.88
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylbenzoic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol
CID 175030808
6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid
CID 61304813
6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid
CID 61485145
6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
CID 43617633
1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazole-4-carboxylic acid
CID 62071343
2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone
CID 126832961
6-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 61305128
6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 61304915
6-but-2-enylsulfanylpyridine-3-carboxylic acid
CID 61305104
(2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid
CID 107773421
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid
CID 62069952
5-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 55171882

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid (CID 55035291) is 6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid is Cc1ncsc1CCSc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is QFKKHBSYEMYNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-8-10(18-7-14-8)4-5-17-11-3-2-9(6-13-11)12(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of 6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid?
6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 55035291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).