2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole

C17H14ClN3O4S — CID 55882412

IUPAC2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(OCCCSc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C17H14ClN3O4S/c18-13-4-2-12(3-5-13)16-19-20-17(25-16)26-11-1-10-24-15-8-6-14(7-9-15)21(22)23/h2-9H,1,10-11H2
InChIKeyMRSFHGSXHCGVCX-UHFFFAOYSA-N
MW391.84 g/mol
LogP4.86
Rot. Bonds8

About 2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole (PubChem CID 55882412) has the molecular formula C17H14ClN3O4S and a molecular weight of 391.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
PubChem CID55882412
Molecular FormulaC17H14ClN3O4S
Molecular Weight391.84 g/mol
Exact Mass391.04
IUPAC Name2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(OCCCSc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C17H14ClN3O4S/c18-13-4-2-12(3-5-13)16-19-20-17(25-16)26-11-1-10-24-15-8-6-14(7-9-15)21(22)23/h2-9H,1,10-11H2
InChIKeyMRSFHGSXHCGVCX-UHFFFAOYSA-N
XLogP4.86
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 46264584
2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole
CID 177495649
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine
CID 39369238
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7023539
2-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 7648148
1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 46502834
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43952651
2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 55884069
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
(4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 46266344
N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 34721938
4-[3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410363

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole (CID 55882412) is 2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(OCCCSc2nnc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is MRSFHGSXHCGVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S/c18-13-4-2-12(3-5-13)16-19-20-17(25-16)26-11-1-10-24-15-8-6-14(7-9-15)21(22)23/h2-9H,1,10-11H2.
What are the key properties of 2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 391.84 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 55882412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).