5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole

C16H11FN2O5S2 — CID 133393285

IUPAC5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole
SMILESCS(=O)(=O)c1cccc(Sc2ncc(-c3ccc(F)cc3)o2)c1[N+](=O)[O-]
InChIInChI=1S/C16H11FN2O5S2/c1-26(22,23)14-4-2-3-13(15(14)19(20)21)25-16-18-9-12(24-16)10-5-7-11(17)8-6-10/h2-9H,1H3
InChIKeyIGJXQFZFVTUUMN-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.94
Rot. Bonds5

About 5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole

5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole (PubChem CID 133393285) has the molecular formula C16H11FN2O5S2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole
PubChem CID133393285
Molecular FormulaC16H11FN2O5S2
Molecular Weight394.41 g/mol
Exact Mass394.01
IUPAC Name5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole
SMILESCS(=O)(=O)c1cccc(Sc2ncc(-c3ccc(F)cc3)o2)c1[N+](=O)[O-]
InChIInChI=1S/C16H11FN2O5S2/c1-26(22,23)14-4-2-3-13(15(14)19(20)21)25-16-18-9-12(24-16)10-5-7-11(17)8-6-10/h2-9H,1H3
InChIKeyIGJXQFZFVTUUMN-UHFFFAOYSA-N
XLogP3.94
TPSA103.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 133393147
1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene
CID 133393038
1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol
CID 133393423
1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene
CID 133393198
1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene
CID 133392983
methyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoate
CID 75866644
N-[1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]ethyl]-3-methylbenzenesulfonamide
CID 110660806
1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene
CID 62689821
5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole
CID 133393146
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 133393379
4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene
CID 133389738

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole?
The IUPAC name of 5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole (CID 133393285) is 5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole.
What is the SMILES notation for 5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole?
The canonical SMILES for 5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole is CS(=O)(=O)c1cccc(Sc2ncc(-c3ccc(F)cc3)o2)c1[N+](=O)[O-].
What is the InChIKey of 5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole?
The InChIKey is IGJXQFZFVTUUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O5S2/c1-26(22,23)14-4-2-3-13(15(14)19(20)21)25-16-18-9-12(24-16)10-5-7-11(17)8-6-10/h2-9H,1H3.
What are the key properties of 5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole?
5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole has a molecular weight of 394.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole is sourced from PubChem (CID 133393285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).