1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone

C11H8N2O4S — CID 106898487

IUPAC1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ncco2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O4S/c1-7(14)8-2-3-10(9(6-8)13(15)16)18-11-12-4-5-17-11/h2-6H,1H3
InChIKeyMLVWGASQSDDGEK-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.94
Rot. Bonds4

About 1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone

1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone (PubChem CID 106898487) has the molecular formula C11H8N2O4S and a molecular weight of 264.26 g/mol. Its IUPAC name is 1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone
PubChem CID106898487
Molecular FormulaC11H8N2O4S
Molecular Weight264.26 g/mol
Exact Mass264.02
IUPAC Name1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ncco2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O4S/c1-7(14)8-2-3-10(9(6-8)13(15)16)18-11-12-4-5-17-11/h2-6H,1H3
InChIKeyMLVWGASQSDDGEK-UHFFFAOYSA-N
XLogP2.94
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.94
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

2-Fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921096
(3-Nitrophenyl)-phenylmethanone;1,3-oxazole
CID 174548076
1-[4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 24240120
1-[4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 103525462
3-Nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921081
3-Nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921094
3-Amino-4-(1,3-oxazol-2-ylsulfanyl)benzamide
CID 106921347
1-[2-Amino-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone
CID 106921362
3-amino-N-ethyl-4-(1,3-oxazol-2-ylsulfanyl)benzamide
CID 106921381
3-amino-N,N-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)benzamide
CID 106921432
N'-hydroxy-3-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide
CID 106922569
1-[2-Nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone
CID 106922999

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone (CID 106898487) is 1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone is CC(=O)c1ccc(Sc2ncco2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone?
The InChIKey is MLVWGASQSDDGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4S/c1-7(14)8-2-3-10(9(6-8)13(15)16)18-11-12-4-5-17-11/h2-6H,1H3.
What are the key properties of 1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone?
1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone has a molecular weight of 264.26 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 106898487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).