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

C22H13N3O7S — CID 4078679

IUPAC4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(Sc2nc(-c3ccccc3)c(-c3ccccc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H13N3O7S/c26-21(27)15-11-16(24(28)29)20(17(12-15)25(30)31)33-22-23-18(13-7-3-1-4-8-13)19(32-22)14-9-5-2-6-10-14/h1-12H,(H,26,27)
InChIKeyQXLYPIFGRRKXSZ-UHFFFAOYSA-N
MW463.43 g/mol
LogP5.67
Rot. Bonds7

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

4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-3,5-dinitrobenzoic acid (PubChem CID 4078679) has the molecular formula C22H13N3O7S and a molecular weight of 463.43 g/mol. Its IUPAC name is 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-3,5-dinitrobenzoic acid
PubChem CID4078679
Molecular FormulaC22H13N3O7S
Molecular Weight463.43 g/mol
Exact Mass463.05
IUPAC Name4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(Sc2nc(-c3ccccc3)c(-c3ccccc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H13N3O7S/c26-21(27)15-11-16(24(28)29)20(17(12-15)25(30)31)33-22-23-18(13-7-3-1-4-8-13)19(32-22)14-9-5-2-6-10-14/h1-12H,(H,26,27)
InChIKeyQXLYPIFGRRKXSZ-UHFFFAOYSA-N
XLogP5.67
TPSA149.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-3,5-dinitrobenzoic acid?
The IUPAC name of 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-3,5-dinitrobenzoic acid (CID 4078679) is 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-3,5-dinitrobenzoic acid.
What is the SMILES notation for 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-3,5-dinitrobenzoic acid?
The canonical SMILES for 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-3,5-dinitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])c(Sc2nc(-c3ccccc3)c(-c3ccccc3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-3,5-dinitrobenzoic acid?
The InChIKey is QXLYPIFGRRKXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O7S/c26-21(27)15-11-16(24(28)29)20(17(12-15)25(30)31)33-22-23-18(13-7-3-1-4-8-13)19(32-22)14-9-5-2-6-10-14/h1-12H,(H,26,27).
What are the key properties of 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-3,5-dinitrobenzoic acid?
4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-3,5-dinitrobenzoic acid has a molecular weight of 463.43 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-3,5-dinitrobenzoic acid is sourced from PubChem (CID 4078679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).