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

C17H12N2O5S — CID 21408973

IUPAC2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid
SMILESO=C(O)C(S)c1ncc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)o1
InChIInChI=1S/C17H12N2O5S/c20-17(21)15(25)16-18-9-14(24-16)12-3-1-10(2-4-12)11-5-7-13(8-6-11)19(22)23/h1-9,15,25H,(H,20,21)
InChIKeyIEFXJCHBHBMRJZ-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.97
Rot. Bonds5

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

2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid (PubChem CID 21408973) has the molecular formula C17H12N2O5S and a molecular weight of 356.36 g/mol. Its IUPAC name is 2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid
PubChem CID21408973
Molecular FormulaC17H12N2O5S
Molecular Weight356.36 g/mol
Exact Mass356.05
IUPAC Name2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid
SMILESO=C(O)C(S)c1ncc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)o1
InChIInChI=1S/C17H12N2O5S/c20-17(21)15(25)16-18-9-14(24-16)12-3-1-10(2-4-12)11-5-7-13(8-6-11)19(22)23/h1-9,15,25H,(H,20,21)
InChIKeyIEFXJCHBHBMRJZ-UHFFFAOYSA-N
XLogP3.97
TPSA106.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
The IUPAC name of 2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid (CID 21408973) is 2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid.
What is the SMILES notation for 2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
The canonical SMILES for 2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid is O=C(O)C(S)c1ncc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)o1.
What is the InChIKey of 2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
The InChIKey is IEFXJCHBHBMRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5S/c20-17(21)15(25)16-18-9-14(24-16)12-3-1-10(2-4-12)11-5-7-13(8-6-11)19(22)23/h1-9,15,25H,(H,20,21).
What are the key properties of 2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid has a molecular weight of 356.36 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid is sourced from PubChem (CID 21408973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).