3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid

C13H8N2O3S — CID 114288987

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Sc1nc2ccccc2o1
InChIInChI=1S/C13H8N2O3S/c16-12(17)8-5-6-14-7-11(8)19-13-15-9-3-1-2-4-10(9)18-13/h1-7H,(H,16,17)
InChIKeyXZUVLKGTHHIHRS-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.07
Rot. Bonds3

About 3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid

3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 114288987) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid
PubChem CID114288987
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Sc1nc2ccccc2o1
InChIInChI=1S/C13H8N2O3S/c16-12(17)8-5-6-14-7-11(8)19-13-15-9-3-1-2-4-10(9)18-13/h1-7H,(H,16,17)
InChIKeyXZUVLKGTHHIHRS-UHFFFAOYSA-N
XLogP3.07
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-naphthalen-2-ylsulfanylpyridine-4-carboxylic acid
CID 114289004
4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one
CID 23962876
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 114289002
S-(1,3-benzoxazol-2-yl) benzenecarbothioate
CID 794341
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
4-amino-3-(1,3-benzoxazol-2-ylsulfanyl)benzamide
CID 63356630
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid
CID 70435645
5-(1,3-benzoxazol-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid
CID 63752652
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pyridin-3-ylacetamide
CID 12706412
1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]ethanone
CID 83119190
3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid
CID 175595253

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid (CID 114288987) is 3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid is O=C(O)c1ccncc1Sc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is XZUVLKGTHHIHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c16-12(17)8-5-6-14-7-11(8)19-13-15-9-3-1-2-4-10(9)18-13/h1-7H,(H,16,17).
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid?
3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid has a molecular weight of 272.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 114288987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).