2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole

C12H11FN2O3S — CID 106921294

IUPAC2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCc2ccc([N+](=O)[O-])c(F)c2)oc1C
InChIInChI=1S/C12H11FN2O3S/c1-7-8(2)18-12(14-7)19-6-9-3-4-11(15(16)17)10(13)5-9/h3-5H,6H2,1-2H3
InChIKeyIPUKDBFQTFMJKQ-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.63
Rot. Bonds4

About 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole

2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 106921294) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
PubChem CID106921294
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCc2ccc([N+](=O)[O-])c(F)c2)oc1C
InChIInChI=1S/C12H11FN2O3S/c1-7-8(2)18-12(14-7)19-6-9-3-4-11(15(16)17)10(13)5-9/h3-5H,6H2,1-2H3
InChIKeyIPUKDBFQTFMJKQ-UHFFFAOYSA-N
XLogP3.63
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9423614
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9422950
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9458380
4,5-Dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole
CID 24621009
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 47477166
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 55518316
2-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 106921284
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline
CID 106921721
2-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921978
3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922065
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline
CID 106922179
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline
CID 106922180

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole (CID 106921294) is 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole is Cc1nc(SCc2ccc([N+](=O)[O-])c(F)c2)oc1C.
What is the InChIKey of 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is IPUKDBFQTFMJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-7-8(2)18-12(14-7)19-6-9-3-4-11(15(16)17)10(13)5-9/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 282.30 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 106921294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).