2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid

C15H11NO3S — CID 3769169

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
SMILESO=C(O)C(Sc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C15H11NO3S/c17-14(18)13(10-6-2-1-3-7-10)20-15-16-11-8-4-5-9-12(11)19-15/h1-9,13H,(H,17,18)
InChIKeyGWEDGROZKOAEGM-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.75
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid

2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid (PubChem CID 3769169) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
PubChem CID3769169
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
SMILESO=C(O)C(Sc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C15H11NO3S/c17-14(18)13(10-6-2-1-3-7-10)20-15-16-11-8-4-5-9-12(11)19-15/h1-9,13H,(H,17,18)
InChIKeyGWEDGROZKOAEGM-UHFFFAOYSA-N
XLogP3.75
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16539544
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 7464564
3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
CID 3108359
2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine
CID 62578943
2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc
CID 70410928
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996507
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
S-(1,3-benzoxazol-2-yl) benzenecarbothioate
CID 794341
[1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate
CID 70459442
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenylphenyl)propanamide
CID 18075869
3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide
CID 62778782

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid (CID 3769169) is 2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid is O=C(O)C(Sc1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid?
The InChIKey is GWEDGROZKOAEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c17-14(18)13(10-6-2-1-3-7-10)20-15-16-11-8-4-5-9-12(11)19-15/h1-9,13H,(H,17,18).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid?
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid has a molecular weight of 285.32 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid is sourced from PubChem (CID 3769169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).