5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid

C18H16N2O5S — CID 21408617

IUPAC5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid
SMILESCC(S)C(=O)O.O=[N+]([O-])c1ccc(-c2ccc(-c3cnco3)cc2)cc1
InChIInChI=1S/C15H10N2O3.C3H6O2S/c18-17(19)14-7-5-12(6-8-14)11-1-3-13(4-2-11)15-9-16-10-20-15;1-2(6)3(4)5/h1-10H;2,6H,1H3,(H,4,5)
InChIKeyGPMLCBQIQIPTIK-UHFFFAOYSA-N
MW372.40 g/mol
LogP4.31
Rot. Bonds4

About 5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid

5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid (PubChem CID 21408617) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid.

Molecular Properties

Compound Name5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid
PubChem CID21408617
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid
SMILESCC(S)C(=O)O.O=[N+]([O-])c1ccc(-c2ccc(-c3cnco3)cc2)cc1
InChIInChI=1S/C15H10N2O3.C3H6O2S/c18-17(19)14-7-5-12(6-8-14)11-1-3-13(4-2-11)15-9-16-10-20-15;1-2(6)3(4)5/h1-10H;2,6H,1H3,(H,4,5)
InChIKeyGPMLCBQIQIPTIK-UHFFFAOYSA-N
XLogP4.31
TPSA106.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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
2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid
CID 21408973
methyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline
CID 68987505
1-[4-(1,3-oxazol-5-yl)phenyl]ethanone
CID 22316930
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
4-nitro-N-[3-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide
CID 58896227
(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
CID 177461578
2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide
CID 87008464
2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid
CID 82039226
2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21408803
5-(4-methylphenyl)-1,3-oxazole;4-(1,3-oxazol-5-yl)aniline
CID 159378893
(4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid
CID 54435683

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid?
The IUPAC name of 5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid (CID 21408617) is 5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid.
What is the SMILES notation for 5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid?
The canonical SMILES for 5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid is CC(S)C(=O)O.O=[N+]([O-])c1ccc(-c2ccc(-c3cnco3)cc2)cc1.
What is the InChIKey of 5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid?
The InChIKey is GPMLCBQIQIPTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3.C3H6O2S/c18-17(19)14-7-5-12(6-8-14)11-1-3-13(4-2-11)15-9-16-10-20-15;1-2(6)3(4)5/h1-10H;2,6H,1H3,(H,4,5).
What are the key properties of 5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid?
5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid has a molecular weight of 372.40 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid is sourced from PubChem (CID 21408617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).