2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole

C16H13N3O4S — CID 133425784

IUPAC2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole
SMILESCCOc1cc(Sc2nnc(-c3ccccc3)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4S/c1-2-22-14-10-12(8-9-13(14)19(20)21)24-16-18-17-15(23-16)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyPAJYIXBIJBWFKX-UHFFFAOYSA-N
MW343.36 g/mol
LogP4.19
Rot. Bonds6

About 2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole

2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole (PubChem CID 133425784) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole
PubChem CID133425784
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole
SMILESCCOc1cc(Sc2nnc(-c3ccccc3)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4S/c1-2-22-14-10-12(8-9-13(14)19(20)21)24-16-18-17-15(23-16)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyPAJYIXBIJBWFKX-UHFFFAOYSA-N
XLogP4.19
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 54.19
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-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole
CID 133426823
2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 133425713
2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole
CID 133426033
4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
CID 133478360
3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
CID 133427061
2-(4-methoxy-3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 17359287
2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 133428482
2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 60515408
1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole
CID 133426657
2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid
CID 105355052
3-ethoxy-5-(5-phenyl-1,3,4-oxadiazol-2-yl)aniline
CID 81094692
sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole
CID 161193343

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole (CID 133425784) is 2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole is CCOc1cc(Sc2nnc(-c3ccccc3)o2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole?
The InChIKey is PAJYIXBIJBWFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-2-22-14-10-12(8-9-13(14)19(20)21)24-16-18-17-15(23-16)11-6-4-3-5-7-11/h3-10H,2H2,1H3.
What are the key properties of 2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole?
2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole has a molecular weight of 343.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 133425784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).