2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid

C22H14N2O5S — CID 5140026

IUPAC2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C22H14N2O5S/c25-21(26)17-13-16(24(27)28)11-12-18(17)30-22-23-19(14-7-3-1-4-8-14)20(29-22)15-9-5-2-6-10-15/h1-13H,(H,25,26)
InChIKeyMXXNRVXQHOFXPD-UHFFFAOYSA-N
MW418.43 g/mol
LogP5.77
Rot. Bonds6

About 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid

2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid (PubChem CID 5140026) has the molecular formula C22H14N2O5S and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid
PubChem CID5140026
Molecular FormulaC22H14N2O5S
Molecular Weight418.43 g/mol
Exact Mass418.06
IUPAC Name2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C22H14N2O5S/c25-21(26)17-13-16(24(27)28)11-12-18(17)30-22-23-19(14-7-3-1-4-8-14)20(29-22)15-9-5-2-6-10-15/h1-13H,(H,25,26)
InChIKeyMXXNRVXQHOFXPD-UHFFFAOYSA-N
XLogP5.77
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 55.77
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-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic 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-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid (CID 5140026) is 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid?
The InChIKey is MXXNRVXQHOFXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O5S/c25-21(26)17-13-16(24(27)28)11-12-18(17)30-22-23-19(14-7-3-1-4-8-14)20(29-22)15-9-5-2-6-10-15/h1-13H,(H,25,26).
What are the key properties of 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid?
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid has a molecular weight of 418.43 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid is sourced from PubChem (CID 5140026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).