2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole

C16H11F2N3O4S — CID 133425713

IUPAC2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(Sc2ccc([N+](=O)[O-])c(OC(F)F)c2)o1
InChIInChI=1S/C16H11F2N3O4S/c1-9-4-2-3-5-11(9)14-19-20-16(25-14)26-10-6-7-12(21(22)23)13(8-10)24-15(17)18/h2-8,15H,1H3
InChIKeyGYRBUPCQNGQGNL-UHFFFAOYSA-N
MW379.34 g/mol
LogP4.71
Rot. Bonds6

About 2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole

2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole (PubChem CID 133425713) has the molecular formula C16H11F2N3O4S and a molecular weight of 379.34 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole
PubChem CID133425713
Molecular FormulaC16H11F2N3O4S
Molecular Weight379.34 g/mol
Exact Mass379.04
IUPAC Name2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(Sc2ccc([N+](=O)[O-])c(OC(F)F)c2)o1
InChIInChI=1S/C16H11F2N3O4S/c1-9-4-2-3-5-11(9)14-19-20-16(25-14)26-10-6-7-12(21(22)23)13(8-10)24-15(17)18/h2-8,15H,1H3
InChIKeyGYRBUPCQNGQGNL-UHFFFAOYSA-N
XLogP4.71
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 54.71
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-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole
CID 133426033
2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole
CID 133425784
3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole
CID 133426943
2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 47057207
2-(2-fluorophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
CID 8565587
2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 29106633
2-(2-methylphenyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 19060529
2-(2-fluorophenyl)-5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazole
CID 29263901
(2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484184
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7417827
2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
CID 92695252
2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole
CID 164530007

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole (CID 133425713) is 2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole is Cc1ccccc1-c1nnc(Sc2ccc([N+](=O)[O-])c(OC(F)F)c2)o1.
What is the InChIKey of 2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is GYRBUPCQNGQGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O4S/c1-9-4-2-3-5-11(9)14-19-20-16(25-14)26-10-6-7-12(21(22)23)13(8-10)24-15(17)18/h2-8,15H,1H3.
What are the key properties of 2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole?
2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 379.34 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 133425713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).