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

C18H17N3O4S — CID 60515408

IUPAC2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(SCCOc3ccccc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C18H17N3O4S/c1-12-9-13(2)11-14(10-12)17-19-20-18(25-17)26-8-7-24-16-6-4-3-5-15(16)21(22)23/h3-6,9-11H,7-8H2,1-2H3
InChIKeyFBVWXCKZPPCFLE-UHFFFAOYSA-N
MW371.42 g/mol
LogP4.43
Rot. Bonds7

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

2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 60515408) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID60515408
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(SCCOc3ccccc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C18H17N3O4S/c1-12-9-13(2)11-14(10-12)17-19-20-18(25-17)26-8-7-24-16-6-4-3-5-15(16)21(22)23/h3-6,9-11H,7-8H2,1-2H3
InChIKeyFBVWXCKZPPCFLE-UHFFFAOYSA-N
XLogP4.43
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 54.43
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-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 47057207
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 60515973
2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 46264584
2-(3,5-dimethoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7683400
2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 60593848
1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole
CID 55849296
2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23010008
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7434113
2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 859602
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
CID 1256188

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole (CID 60515408) is 2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole is Cc1cc(C)cc(-c2nnc(SCCOc3ccccc3[N+](=O)[O-])o2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is FBVWXCKZPPCFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-12-9-13(2)11-14(10-12)17-19-20-18(25-17)26-8-7-24-16-6-4-3-5-15(16)21(22)23/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 371.42 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 60515408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).