2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid

C18H14N2O5S — CID 54246212

IUPAC2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)o1)C(=O)O
InChIInChI=1S/C18H14N2O5S/c1-11(17(21)22)26-18-19-15(12-7-9-14(10-8-12)20(23)24)16(25-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,22)
InChIKeyQTLIBYOQXVZTNC-UHFFFAOYSA-N
MW370.39 g/mol
LogP4.48
Rot. Bonds6

About 2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid

2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid (PubChem CID 54246212) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
PubChem CID54246212
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)o1)C(=O)O
InChIInChI=1S/C18H14N2O5S/c1-11(17(21)22)26-18-19-15(12-7-9-14(10-8-12)20(23)24)16(25-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,22)
InChIKeyQTLIBYOQXVZTNC-UHFFFAOYSA-N
XLogP4.48
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
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'}

Analyze 2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid (CID 54246212) is 2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid is CC(Sc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)o1)C(=O)O.
What is the InChIKey of 2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is QTLIBYOQXVZTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-11(17(21)22)26-18-19-15(12-7-9-14(10-8-12)20(23)24)16(25-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,22).
What are the key properties of 2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 370.39 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 54246212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).