4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid

C18H17NO4S — CID 21409103

IUPAC4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid
SMILESCC(S)C(=O)O.Oc1ccc(-c2ccc(-c3cnco3)cc2)cc1
InChIInChI=1S/C15H11NO2.C3H6O2S/c17-14-7-5-12(6-8-14)11-1-3-13(4-2-11)15-9-16-10-18-15;1-2(6)3(4)5/h1-10,17H;2,6H,1H3,(H,4,5)
InChIKeyPAYDSDRCFCVGGG-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.10
Rot. Bonds3

About 4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid

4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid (PubChem CID 21409103) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid.

Molecular Properties

Compound Name4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid
PubChem CID21409103
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid
SMILESCC(S)C(=O)O.Oc1ccc(-c2ccc(-c3cnco3)cc2)cc1
InChIInChI=1S/C15H11NO2.C3H6O2S/c17-14-7-5-12(6-8-14)11-1-3-13(4-2-11)15-9-16-10-18-15;1-2(6)3(4)5/h1-10,17H;2,6H,1H3,(H,4,5)
InChIKeyPAYDSDRCFCVGGG-UHFFFAOYSA-N
XLogP4.10
TPSA83.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid
CID 21408827
5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid
CID 21408617
2-[4-(1,3-oxazol-5-yl)anilino]propanoic acid
CID 66174342
1-[4-(1,3-oxazol-5-yl)phenyl]ethanone
CID 22316930
benzene;5-phenyl-1,3-oxazole
CID 69095044
5-[4-(4-chlorophenyl)phenyl]-1,3-oxazole
CID 21408358
5-(4-methylphenyl)-1,3-oxazole;4-(1,3-oxazol-5-yl)aniline
CID 159378893
(2R)-N-[4-(1,3-oxazol-5-yl)phenyl]-2-phenoxypropanamide
CID 99633929
N-[2-(methylamino)propyl]-4-(1,3-oxazol-5-yl)benzamide
CID 120826619
3-(ethylamino)-2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]propanamide
CID 62853092
2,2-dimethyl-N-[4-(1,3-oxazol-5-yl)phenyl]propanamide
CID 2806322
N-(3-methylbutan-2-yl)-4-(1,3-oxazol-5-yl)aniline
CID 54864396

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid?
The IUPAC name of 4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid (CID 21409103) is 4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid.
What is the SMILES notation for 4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid?
The canonical SMILES for 4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid is CC(S)C(=O)O.Oc1ccc(-c2ccc(-c3cnco3)cc2)cc1.
What is the InChIKey of 4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid?
The InChIKey is PAYDSDRCFCVGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2.C3H6O2S/c17-14-7-5-12(6-8-14)11-1-3-13(4-2-11)15-9-16-10-18-15;1-2(6)3(4)5/h1-10,17H;2,6H,1H3,(H,4,5).
What are the key properties of 4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid?
4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid has a molecular weight of 343.40 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid is sourced from PubChem (CID 21409103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).