2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone

C13H12N2O4S — CID 9457382

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCc1nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)oc1C
InChIInChI=1S/C13H12N2O4S/c1-8-9(2)19-13(14-8)20-7-12(16)10-3-5-11(6-4-10)15(17)18/h3-6H,7H2,1-2H3
InChIKeyDJIKELOZTCESLH-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.17
Rot. Bonds5

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone (PubChem CID 9457382) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
PubChem CID9457382
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCc1nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)oc1C
InChIInChI=1S/C13H12N2O4S/c1-8-9(2)19-13(14-8)20-7-12(16)10-3-5-11(6-4-10)15(17)18/h3-6H,7H2,1-2H3
InChIKeyDJIKELOZTCESLH-UHFFFAOYSA-N
XLogP3.17
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.17
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-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone (CID 9457382) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone is Cc1nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
The InChIKey is DJIKELOZTCESLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-8-9(2)19-13(14-8)20-7-12(16)10-3-5-11(6-4-10)15(17)18/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 292.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 9457382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).