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

C12H10N2O4S — CID 106923025

IUPAC1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nc(C)co2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O4S/c1-7-6-18-12(13-7)19-9-3-4-10(8(2)15)11(5-9)14(16)17/h3-6H,1-2H3
InChIKeyGWVILOSNIUNDGV-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.25
Rot. Bonds4

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

1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone (PubChem CID 106923025) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
PubChem CID106923025
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nc(C)co2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O4S/c1-7-6-18-12(13-7)19-9-3-4-10(8(2)15)11(5-9)14(16)17/h3-6H,1-2H3
InChIKeyGWVILOSNIUNDGV-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-[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
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 103520156
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 103520185
1-[4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 103525462
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzoic acid
CID 106921220
1-[2-Amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
CID 106921477
1-[2-Amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
CID 106921672
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile
CID 106922403
1-[2-Nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone
CID 106922999
1-[2-Nitro-5-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone
CID 106923020

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone (CID 106923025) is 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone is CC(=O)c1ccc(Sc2nc(C)co2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
The InChIKey is GWVILOSNIUNDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-7-6-18-12(13-7)19-9-3-4-10(8(2)15)11(5-9)14(16)17/h3-6H,1-2H3.
What are the key properties of 1-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
1-[4-[(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-[4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone is sourced from PubChem (CID 106923025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).