2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole

C13H14N2O4S — CID 133426823

IUPAC2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole
SMILESCCOc1cc(Sc2nc(C)c(C)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4S/c1-4-18-12-7-10(5-6-11(12)15(16)17)20-13-14-8(2)9(3)19-13/h5-7H,4H2,1-3H3
InChIKeyOJGAXKMAESJDNW-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.75
Rot. Bonds5

About 2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole

2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole (PubChem CID 133426823) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole
PubChem CID133426823
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole
SMILESCCOc1cc(Sc2nc(C)c(C)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4S/c1-4-18-12-7-10(5-6-11(12)15(16)17)20-13-14-8(2)9(3)19-13/h5-7H,4H2,1-3H3
InChIKeyOJGAXKMAESJDNW-UHFFFAOYSA-N
XLogP3.75
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole (CID 133426823) is 2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole is CCOc1cc(Sc2nc(C)c(C)o2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole?
The InChIKey is OJGAXKMAESJDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-4-18-12-7-10(5-6-11(12)15(16)17)20-13-14-8(2)9(3)19-13/h5-7H,4H2,1-3H3.
What are the key properties of 2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole?
2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole has a molecular weight of 294.33 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 133426823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).