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

C12H10N2O4S — CID 103520185

IUPAC2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCc1coc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H10N2O4S/c1-8-6-18-12(13-8)19-7-11(15)9-2-4-10(5-3-9)14(16)17/h2-6H,7H2,1H3
InChIKeyCTOOWKMFISKRMD-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.87
Rot. Bonds5

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

2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone (PubChem CID 103520185) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
PubChem CID103520185
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCc1coc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H10N2O4S/c1-8-6-18-12(13-8)19-7-11(15)9-2-4-10(5-3-9)14(16)17/h2-6H,7H2,1H3
InChIKeyCTOOWKMFISKRMD-UHFFFAOYSA-N
XLogP2.87
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.87
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]-4-methyl-1,3-oxazole
CID 106921284
2-[(2-Fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 107349745
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 9457382
N-(4-{[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl}phenyl)acetamide
CID 9457421
1-[4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 24240120
N-[4-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]phenyl]-N-methylformamide
CID 75381544
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylethanone
CID 86241814
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzamide
CID 99825748
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-phenylpropan-1-one
CID 103520167
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 103520282
1-[4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 103525462

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone (CID 103520185) is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone is Cc1coc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
The InChIKey is CTOOWKMFISKRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-8-6-18-12(13-8)19-7-11(15)9-2-4-10(5-3-9)14(16)17/h2-6H,7H2,1H3.
What are the key properties of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 278.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 103520185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).