2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C18H13N5O4S — CID 7417827

IUPAC2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)o1
InChIInChI=1S/C18H13N5O4S/c1-11-4-2-3-5-14(11)17-21-22-18(27-17)28-10-15-19-20-16(26-15)12-6-8-13(9-7-12)23(24)25/h2-9H,10H2,1H3
InChIKeyJSBLDMMMQZDMBX-UHFFFAOYSA-N
MW395.40 g/mol
LogP4.30
Rot. Bonds6

About 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 7417827) has the molecular formula C18H13N5O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID7417827
Molecular FormulaC18H13N5O4S
Molecular Weight395.40 g/mol
Exact Mass395.07
IUPAC Name2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)o1
InChIInChI=1S/C18H13N5O4S/c1-11-4-2-3-5-14(11)17-21-22-18(27-17)28-10-15-19-20-16(26-15)12-6-8-13(9-7-12)23(24)25/h2-9H,10H2,1H3
InChIKeyJSBLDMMMQZDMBX-UHFFFAOYSA-N
XLogP4.30
TPSA120.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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
2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 30777574
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3130149
2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 9344987
2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7743384
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37085346
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37082918
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 52911913
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37080280
2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1490571

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 7417827) is 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is Cc1ccccc1-c1nnc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)o1.
What is the InChIKey of 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is JSBLDMMMQZDMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4S/c1-11-4-2-3-5-14(11)17-21-22-18(27-17)28-10-15-19-20-16(26-15)12-6-8-13(9-7-12)23(24)25/h2-9H,10H2,1H3.
What are the key properties of 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 395.40 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7417827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).