2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole

C17H15N3O4S — CID 47057207

IUPAC2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(SCCOc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C17H15N3O4S/c1-12-6-2-3-7-13(12)16-18-19-17(24-16)25-11-10-23-15-9-5-4-8-14(15)20(21)22/h2-9H,10-11H2,1H3
InChIKeyNGIZIVNXYOCVCY-UHFFFAOYSA-N
MW357.39 g/mol
LogP4.12
Rot. Bonds7

About 2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole

2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 47057207) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID47057207
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(SCCOc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C17H15N3O4S/c1-12-6-2-3-7-13(12)16-18-19-17(24-16)25-11-10-23-15-9-5-4-8-14(15)20(21)22/h2-9H,10-11H2,1H3
InChIKeyNGIZIVNXYOCVCY-UHFFFAOYSA-N
XLogP4.12
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 60515408
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777777
2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 60515973
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 52911913
2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 84603599
2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777738
2-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777775
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7417827
2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 133425713
2-[(2-methoxyphenyl)methylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 7683141
2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 46264584
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanol
CID 110879369

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole (CID 47057207) is 2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole is Cc1ccccc1-c1nnc(SCCOc2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is NGIZIVNXYOCVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-12-6-2-3-7-13(12)16-18-19-17(24-16)25-11-10-23-15-9-5-4-8-14(15)20(21)22/h2-9H,10-11H2,1H3.
What are the key properties of 2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 357.39 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 47057207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).