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

C13H12N2O4S — CID 106923051

IUPAC1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nc(C)c(C)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4S/c1-7-9(3)19-13(14-7)20-10-4-5-11(8(2)16)12(6-10)15(17)18/h4-6H,1-3H3
InChIKeyRPOPXLHPXYEPGG-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.55
Rot. Bonds4

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

1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone (PubChem CID 106923051) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
PubChem CID106923051
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nc(C)c(C)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4S/c1-7-9(3)19-13(14-7)20-10-4-5-11(8(2)16)12(6-10)15(17)18/h4-6H,1-3H3
InChIKeyRPOPXLHPXYEPGG-UHFFFAOYSA-N
XLogP3.55
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.55
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

6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione
CID 106923055
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 9457382
2-(4,5-Dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione
CID 11406350
1-[4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 24240120
[4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone
CID 24621021
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 24656796
1-[4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 103525462
5-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzoic acid
CID 106921198
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzoic acid
CID 106921220
1-[2-Amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
CID 106921632
1-[2-Amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
CID 106921672
4-Amino-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide
CID 106921683

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone (CID 106923051) is 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone is CC(=O)c1ccc(Sc2nc(C)c(C)o2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
The InChIKey is RPOPXLHPXYEPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-7-9(3)19-13(14-7)20-10-4-5-11(8(2)16)12(6-10)15(17)18/h4-6H,1-3H3.
What are the key properties of 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone has a molecular weight of 292.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone is sourced from PubChem (CID 106923051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).