5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid

C20H21NO5S — CID 21409057

IUPAC5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid
SMILESCC(S)C(=O)O.COc1ccc(-c2ocnc2-c2ccccc2)cc1OC
InChIInChI=1S/C17H15NO3.C3H6O2S/c1-19-14-9-8-13(10-15(14)20-2)17-16(18-11-21-17)12-6-4-3-5-7-12;1-2(6)3(4)5/h3-11H,1-2H3;2,6H,1H3,(H,4,5)
InChIKeyCBPAYLQBEUGPPU-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.42
Rot. Bonds5

About 5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid

5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid (PubChem CID 21409057) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid
PubChem CID21409057
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid
SMILESCC(S)C(=O)O.COc1ccc(-c2ocnc2-c2ccccc2)cc1OC
InChIInChI=1S/C17H15NO3.C3H6O2S/c1-19-14-9-8-13(10-15(14)20-2)17-16(18-11-21-17)12-6-4-3-5-7-12;1-2(6)3(4)5/h3-11H,1-2H3;2,6H,1H3,(H,4,5)
InChIKeyCBPAYLQBEUGPPU-UHFFFAOYSA-N
XLogP4.42
TPSA81.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid (CID 21409057) is 5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid is CC(S)C(=O)O.COc1ccc(-c2ocnc2-c2ccccc2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid?
The InChIKey is CBPAYLQBEUGPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3.C3H6O2S/c1-19-14-9-8-13(10-15(14)20-2)17-16(18-11-21-17)12-6-4-3-5-7-12;1-2(6)3(4)5/h3-11H,1-2H3;2,6H,1H3,(H,4,5).
What are the key properties of 5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid?
5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid has a molecular weight of 387.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid is sourced from PubChem (CID 21409057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).