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

C11H9FN2O3S — CID 107349745

IUPAC2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCc1coc(SCc2cccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C11H9FN2O3S/c1-7-5-17-11(13-7)18-6-8-3-2-4-9(10(8)12)14(15)16/h2-5H,6H2,1H3
InChIKeyPEJJDCNSTBFXFR-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.32
Rot. Bonds4

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

2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole (PubChem CID 107349745) has the molecular formula C11H9FN2O3S and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
PubChem CID107349745
Molecular FormulaC11H9FN2O3S
Molecular Weight268.27 g/mol
Exact Mass268.03
IUPAC Name2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCc1coc(SCc2cccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C11H9FN2O3S/c1-7-5-17-11(13-7)18-6-8-3-2-4-9(10(8)12)14(15)16/h2-5H,6H2,1H3
InChIKeyPEJJDCNSTBFXFR-UHFFFAOYSA-N
XLogP3.32
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.32
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

4,5-Dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole
CID 24621009
2-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 106921284
2-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106921294
3-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921977
2-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921978
3-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921979
4-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921988
3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922065
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline
CID 106922084
5-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922103
3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 106922728
2-(3-Fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole
CID 106923416

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The IUPAC name of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole (CID 107349745) is 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The canonical SMILES for 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole is Cc1coc(SCc2cccc([N+](=O)[O-])c2F)n1.
What is the InChIKey of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The InChIKey is PEJJDCNSTBFXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3S/c1-7-5-17-11(13-7)18-6-8-3-2-4-9(10(8)12)14(15)16/h2-5H,6H2,1H3.
What are the key properties of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole has a molecular weight of 268.27 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 107349745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).