2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

C17H15N3O4S — CID 19060472

IUPAC2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccccc1OCc1nnc(SCc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H15N3O4S/c1-12-4-2-3-5-15(12)23-10-16-18-19-17(24-16)25-11-13-6-8-14(9-7-13)20(21)22/h2-9H,10-11H2,1H3
InChIKeySUUITXCBUHZWMX-UHFFFAOYSA-N
MW357.39 g/mol
LogP4.16
Rot. Bonds7

About 2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 19060472) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID19060472
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccccc1OCc1nnc(SCc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H15N3O4S/c1-12-4-2-3-5-15(12)23-10-16-18-19-17(24-16)25-11-13-6-8-14(9-7-13)20(21)22/h2-9H,10-11H2,1H3
InChIKeySUUITXCBUHZWMX-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
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-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060469
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060518
2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 55884069
2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 126365502
2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 70694745
2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 92645246
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7417827
4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 46154781
2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92645136
2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 112786908
N-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3146739
2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126345711

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 19060472) is 2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is Cc1ccccc1OCc1nnc(SCc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is SUUITXCBUHZWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-12-4-2-3-5-15(12)23-10-16-18-19-17(24-16)25-11-13-6-8-14(9-7-13)20(21)22/h2-9H,10-11H2,1H3.
What are the key properties of 2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 357.39 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19060472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).