2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C17H15N3O4S — CID 49153827

IUPAC2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCOc1cccc(CSCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C17H15N3O4S/c1-23-15-4-2-3-12(9-15)10-25-11-16-18-19-17(24-16)13-5-7-14(8-6-13)20(21)22/h2-9H,10-11H2,1H3
InChIKeyVQTOTBBUPSKBMF-UHFFFAOYSA-N
MW357.39 g/mol
LogP4.09
Rot. Bonds7

About 2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 49153827) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID49153827
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCOc1cccc(CSCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C17H15N3O4S/c1-23-15-4-2-3-12(9-15)10-25-11-16-18-19-17(24-16)13-5-7-14(8-6-13)20(21)22/h2-9H,10-11H2,1H3
InChIKeyVQTOTBBUPSKBMF-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
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-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7654870
1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine
CID 47551172
N-(3-methoxyphenyl)-2-[methyl-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]amino]acetamide
CID 27241090
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896
2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 35042305
2-(4-bromophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139250
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7417827
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86702015
2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7743384
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62139034

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 49153827) is 2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is COc1cccc(CSCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is VQTOTBBUPSKBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-23-15-4-2-3-12(9-15)10-25-11-16-18-19-17(24-16)13-5-7-14(8-6-13)20(21)22/h2-9H,10-11H2,1H3.
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 357.39 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 49153827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).