6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid

C14H10N2O3S — CID 61304753

IUPAC6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2nc3ccccc3o2)nc1
InChIInChI=1S/C14H10N2O3S/c17-14(18)9-5-6-13(15-7-9)20-8-12-16-10-3-1-2-4-11(10)19-12/h1-7H,8H2,(H,17,18)
InChIKeyCTBALFAADDIFSN-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.21
Rot. Bonds4

About 6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid

6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 61304753) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID61304753
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2nc3ccccc3o2)nc1
InChIInChI=1S/C14H10N2O3S/c17-14(18)9-5-6-13(15-7-9)20-8-12-16-10-3-1-2-4-11(10)19-12/h1-7H,8H2,(H,17,18)
InChIKeyCTBALFAADDIFSN-UHFFFAOYSA-N
XLogP3.21
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid
CID 115381966
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61299156
2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid
CID 64929354
6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 114929992
6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 61299527
4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid
CID 69381398
2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole
CID 31903957
2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358364
6-[(2,3-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61304812
6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 80611840
5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid
CID 62268145

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid (CID 61304753) is 6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(SCc2nc3ccccc3o2)nc1.
What is the InChIKey of 6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is CTBALFAADDIFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c17-14(18)9-5-6-13(15-7-9)20-8-12-16-10-3-1-2-4-11(10)19-12/h1-7H,8H2,(H,17,18).
What are the key properties of 6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid?
6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 286.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 61304753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).