2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole

C13H9N3O6S2 — CID 18191272

IUPAC2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(Sc2nnc(-c3ccco3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N3O6S2/c1-24(19,20)8-4-5-11(9(7-8)16(17)18)23-13-15-14-12(22-13)10-3-2-6-21-10/h2-7H,1H3
InChIKeyOGLBTRZFVGMKTO-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.79
Rot. Bonds5

About 2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole

2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole (PubChem CID 18191272) has the molecular formula C13H9N3O6S2 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
PubChem CID18191272
Molecular FormulaC13H9N3O6S2
Molecular Weight367.36 g/mol
Exact Mass366.99
IUPAC Name2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(Sc2nnc(-c3ccco3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N3O6S2/c1-24(19,20)8-4-5-11(9(7-8)16(17)18)23-13-15-14-12(22-13)10-3-2-6-21-10/h2-7H,1H3
InChIKeyOGLBTRZFVGMKTO-UHFFFAOYSA-N
XLogP2.79
TPSA129.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.79
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-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 29106633
2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole
CID 18194828
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
CID 62028778
2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 2228043
2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 18091401
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 2569829
2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 133393147
2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 9335813
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8663258
1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone
CID 9333358
2-(2-fluorophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
CID 8565587

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole (CID 18191272) is 2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole is CS(=O)(=O)c1ccc(Sc2nnc(-c3ccco3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
The InChIKey is OGLBTRZFVGMKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O6S2/c1-24(19,20)8-4-5-11(9(7-8)16(17)18)23-13-15-14-12(22-13)10-3-2-6-21-10/h2-7H,1H3.
What are the key properties of 2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole has a molecular weight of 367.36 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 18191272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).