2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole

C13H7N3O5S — CID 2129554

IUPAC2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc(Sc2nc3ccccc3o2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7N3O5S/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
InChIKeyFHSFUCNKKOYZKD-UHFFFAOYSA-N
MW317.28 g/mol
LogP3.80
Rot. Bonds4

About 2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole

2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole (PubChem CID 2129554) has the molecular formula C13H7N3O5S and a molecular weight of 317.28 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole
PubChem CID2129554
Molecular FormulaC13H7N3O5S
Molecular Weight317.28 g/mol
Exact Mass317.01
IUPAC Name2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc(Sc2nc3ccccc3o2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7N3O5S/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
InChIKeyFHSFUCNKKOYZKD-UHFFFAOYSA-N
XLogP3.80
TPSA112.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole?
The IUPAC name of 2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole (CID 2129554) is 2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole.
What is the SMILES notation for 2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole?
The canonical SMILES for 2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole is O=[N+]([O-])c1ccc(Sc2nc3ccccc3o2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole?
The InChIKey is FHSFUCNKKOYZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O5S/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H.
What are the key properties of 2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole?
2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole has a molecular weight of 317.28 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole is sourced from PubChem (CID 2129554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).