1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone

C11H8N2O4S — CID 106923959

IUPAC1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1ncco1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O4S/c14-10(7-18-11-12-4-5-17-11)8-2-1-3-9(6-8)13(15)16/h1-6H,7H2
InChIKeyKHCRMMBKPJJQSR-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.56
Rot. Bonds5

About 1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone

1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone (PubChem CID 106923959) has the molecular formula C11H8N2O4S and a molecular weight of 264.26 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
PubChem CID106923959
Molecular FormulaC11H8N2O4S
Molecular Weight264.26 g/mol
Exact Mass264.02
IUPAC Name1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1ncco1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O4S/c14-10(7-18-11-12-4-5-17-11)8-2-1-3-9(6-8)13(15)16/h1-6H,7H2
InChIKeyKHCRMMBKPJJQSR-UHFFFAOYSA-N
XLogP2.56
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.56
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-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921271
2-[(2-Fluoro-3-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 107349744
(3-Nitrophenyl)-phenylmethanone;1,3-oxazole
CID 174548076
(4-Nitrophenyl)-phenylmethanone;1,3-oxazole
CID 174562842
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-[3-Nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone
CID 106898487
3-Amino-4-(1,3-oxazol-2-ylsulfanyl)benzamide
CID 106921347
3-Amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide
CID 106921927
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
3-(1,3-Oxazol-2-ylsulfanyl)-1-phenylpropan-1-one
CID 106923941

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone (CID 106923959) is 1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone is O=C(CSc1ncco1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone?
The InChIKey is KHCRMMBKPJJQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4S/c14-10(7-18-11-12-4-5-17-11)8-2-1-3-9(6-8)13(15)16/h1-6H,7H2.
What are the key properties of 1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone?
1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone has a molecular weight of 264.26 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 106923959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).