2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole

C15H8ClF2N3O4S — CID 133426033

IUPAC2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(Sc2nnc(-c3ccccc3Cl)o2)cc1OC(F)F
InChIInChI=1S/C15H8ClF2N3O4S/c16-10-4-2-1-3-9(10)13-19-20-15(25-13)26-8-5-6-11(21(22)23)12(7-8)24-14(17)18/h1-7,14H
InChIKeyHOSULCABQLMDQY-UHFFFAOYSA-N
MW399.76 g/mol
LogP5.05
Rot. Bonds6

About 2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole

2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole (PubChem CID 133426033) has the molecular formula C15H8ClF2N3O4S and a molecular weight of 399.76 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole
PubChem CID133426033
Molecular FormulaC15H8ClF2N3O4S
Molecular Weight399.76 g/mol
Exact Mass398.99
IUPAC Name2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(Sc2nnc(-c3ccccc3Cl)o2)cc1OC(F)F
InChIInChI=1S/C15H8ClF2N3O4S/c16-10-4-2-1-3-9(10)13-19-20-15(25-13)26-8-5-6-11(21(22)23)12(7-8)24-14(17)18/h1-7,14H
InChIKeyHOSULCABQLMDQY-UHFFFAOYSA-N
XLogP5.05
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.76
LogP ≤ 55.05
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-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 133425713
2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 29106633
2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole
CID 133425784
2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
CID 92695252
3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole
CID 133426943
2-(2-fluorophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
CID 8565587
2-(2-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781502
2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile
CID 133428157
4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
CID 133478360
2,5-bis(2-chlorophenyl)-1,3,4-oxadiazole
CID 756154
2-(3-chlorophenyl)sulfanyl-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 141232311
(2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 4312432

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole (CID 133426033) is 2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(Sc2nnc(-c3ccccc3Cl)o2)cc1OC(F)F.
What is the InChIKey of 2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole?
The InChIKey is HOSULCABQLMDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF2N3O4S/c16-10-4-2-1-3-9(10)13-19-20-15(25-13)26-8-5-6-11(21(22)23)12(7-8)24-14(17)18/h1-7,14H.
What are the key properties of 2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole?
2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole has a molecular weight of 399.76 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 133426033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).