2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole

C15H6BrClF3N3O3S — CID 92695252

IUPAC2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1Sc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C15H6BrClF3N3O3S/c16-9-4-2-1-3-7(9)13-21-22-14(26-13)27-12-6-10(17)8(15(18,19)20)5-11(12)23(24)25/h1-6H
InChIKeyWIKNAEHCIGFXQS-UHFFFAOYSA-N
MW480.65 g/mol
LogP6.23
Rot. Bonds4

About 2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole

2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole (PubChem CID 92695252) has the molecular formula C15H6BrClF3N3O3S and a molecular weight of 480.65 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
PubChem CID92695252
Molecular FormulaC15H6BrClF3N3O3S
Molecular Weight480.65 g/mol
Exact Mass478.90
IUPAC Name2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1Sc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C15H6BrClF3N3O3S/c16-9-4-2-1-3-7(9)13-21-22-14(26-13)27-12-6-10(17)8(15(18,19)20)5-11(12)23(24)25/h1-6H
InChIKeyWIKNAEHCIGFXQS-UHFFFAOYSA-N
XLogP6.23
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-fluorophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
CID 8565587
2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 29106633
2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole
CID 133426033
2-(2-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,3,4-oxadiazole
CID 7894357
3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
CID 133369617
2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 133425713
2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 9335813
2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 18191272
1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone
CID 9333358
4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
CID 133478360
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
(2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484184

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole (CID 92695252) is 2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole is O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1Sc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of 2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole?
The InChIKey is WIKNAEHCIGFXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6BrClF3N3O3S/c16-9-4-2-1-3-7(9)13-21-22-14(26-13)27-12-6-10(17)8(15(18,19)20)5-11(12)23(24)25/h1-6H.
What are the key properties of 2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole has a molecular weight of 480.65 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 92695252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).