2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole

C14H11N3O4S — CID 18091401

IUPAC2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccco2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O4S/c1-9(10-4-2-5-11(8-10)17(18)19)22-14-16-15-13(21-14)12-6-3-7-20-12/h2-9H,1H3
InChIKeySICHWGYIPXCBNJ-UHFFFAOYSA-N
MW317.33 g/mol
LogP4.09
Rot. Bonds5

About 2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole

2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 18091401) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID18091401
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccco2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O4S/c1-9(10-4-2-5-11(8-10)17(18)19)22-14-16-15-13(21-14)12-6-3-7-20-12/h2-9H,1H3
InChIKeySICHWGYIPXCBNJ-UHFFFAOYSA-N
XLogP4.09
TPSA95.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
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-(3-chlorophenyl)-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 9382570
2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 18092321
2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 46531374
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 692406
2-[1-(2-chlorophenyl)ethylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 4795022
2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438445
2-[(1S)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438448
4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 51302426
2-(furan-2-yl)-5-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 42886296
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole
CID 90155729

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole (CID 18091401) is 2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole is CC(Sc1nnc(-c2ccco2)o1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is SICHWGYIPXCBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-9(10-4-2-5-11(8-10)17(18)19)22-14-16-15-13(21-14)12-6-3-7-20-12/h2-9H,1H3.
What are the key properties of 2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole?
2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 317.33 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 18091401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).