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

C12H10N2O4S — CID 106923047

IUPAC1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Sc2nc(C)co2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O4S/c1-7-6-18-12(13-7)19-9-3-4-11(14(16)17)10(5-9)8(2)15/h3-6H,1-2H3
InChIKeyXSBHDARAFKNKBT-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.25
Rot. Bonds4

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

1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone (PubChem CID 106923047) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
PubChem CID106923047
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Sc2nc(C)co2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O4S/c1-7-6-18-12(13-7)19-9-3-4-11(14(16)17)10(5-9)8(2)15/h3-6H,1-2H3
InChIKeyXSBHDARAFKNKBT-UHFFFAOYSA-N
XLogP3.25
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.25
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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Related Compounds

1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone
CID 104613933
1-[5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104613962
1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 103525445
1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 104613924
1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone
CID 104613917
methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
CID 106921179
1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone
CID 104613957
1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone
CID 104613928
4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyridine-2-carboxylic acid
CID 106921174
5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
CID 61382645
N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 106922613
3-(3-acetyl-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 104613941

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone (CID 106923047) is 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone is CC(=O)c1cc(Sc2nc(C)co2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
The InChIKey is XSBHDARAFKNKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-7-6-18-12(13-7)19-9-3-4-11(14(16)17)10(5-9)8(2)15/h3-6H,1-2H3.
What are the key properties of 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone has a molecular weight of 278.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone is sourced from PubChem (CID 106923047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).