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

C15H9N5O4S2 — CID 30777574

IUPAC2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(-c4cccs4)o3)o2)cc1
InChIInChI=1S/C15H9N5O4S2/c21-20(22)10-5-3-9(4-6-10)13-17-16-12(23-13)8-26-15-19-18-14(24-15)11-2-1-7-25-11/h1-7H,8H2
InChIKeyHMDAFNMGWXINMV-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.05
Rot. Bonds6

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

2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 30777574) has the molecular formula C15H9N5O4S2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID30777574
Molecular FormulaC15H9N5O4S2
Molecular Weight387.40 g/mol
Exact Mass387.01
IUPAC Name2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(-c4cccs4)o3)o2)cc1
InChIInChI=1S/C15H9N5O4S2/c21-20(22)10-5-3-9(4-6-10)13-17-16-12(23-13)8-26-15-19-18-14(24-15)11-2-1-7-25-11/h1-7H,8H2
InChIKeyHMDAFNMGWXINMV-UHFFFAOYSA-N
XLogP4.05
TPSA120.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7417827
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896
2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1490571
2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 46264584
2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 9344987
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 35525962
2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7654870
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 35526015
N-(2-chloro-4-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7981707
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 30777574) is 2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(-c4cccs4)o3)o2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is HMDAFNMGWXINMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O4S2/c21-20(22)10-5-3-9(4-6-10)13-17-16-12(23-13)8-26-15-19-18-14(24-15)11-2-1-7-25-11/h1-7H,8H2.
What are the key properties of 2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 387.40 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 30777574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).