2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole

C17H13N3O5S — CID 134065798

IUPAC2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1nnc(SC2(c3ccccc3)OCCO2)o1
InChIInChI=1S/C17H13N3O5S/c21-20(22)14-9-5-4-8-13(14)15-18-19-16(25-15)26-17(23-10-11-24-17)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeySRKZBPQJWSJREC-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.59
Rot. Bonds5

About 2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole

2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole (PubChem CID 134065798) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole
PubChem CID134065798
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1nnc(SC2(c3ccccc3)OCCO2)o1
InChIInChI=1S/C17H13N3O5S/c21-20(22)14-9-5-4-8-13(14)15-18-19-16(25-15)26-17(23-10-11-24-17)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeySRKZBPQJWSJREC-UHFFFAOYSA-N
XLogP3.59
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484184
(3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 975525
2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
CID 43513250
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 4208377
N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5030553
N-(5-chloro-2-pyridinyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4253798
N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 92686399
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4273623
(E)-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 92686414
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
3-(2-nitrophenyl)-5-phenyl-4H-1,2-oxazol-5-ol
CID 10446579
N-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4645196

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole (CID 134065798) is 2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole is O=[N+]([O-])c1ccccc1-c1nnc(SC2(c3ccccc3)OCCO2)o1.
What is the InChIKey of 2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole?
The InChIKey is SRKZBPQJWSJREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S/c21-20(22)14-9-5-4-8-13(14)15-18-19-16(25-15)26-17(23-10-11-24-17)12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of 2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole?
2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole has a molecular weight of 371.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 134065798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).