2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

C15H10BrN3O3S — CID 51139249

IUPAC2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C15H10BrN3O3S/c16-12-7-5-10(6-8-12)14-17-18-15(22-14)23-9-11-3-1-2-4-13(11)19(20)21/h1-8H,9H2
InChIKeyMRHSZBUBFJTVBV-UHFFFAOYSA-N
MW392.23 g/mol
LogP4.70
Rot. Bonds5

About 2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 51139249) has the molecular formula C15H10BrN3O3S and a molecular weight of 392.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID51139249
Molecular FormulaC15H10BrN3O3S
Molecular Weight392.23 g/mol
Exact Mass390.96
IUPAC Name2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C15H10BrN3O3S/c16-12-7-5-10(6-8-12)14-17-18-15(22-14)23-9-11-3-1-2-4-13(11)19(20)21/h1-8H,9H2
InChIKeyMRHSZBUBFJTVBV-UHFFFAOYSA-N
XLogP4.70
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 54.70
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-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 9344233
2-(3,5-dimethoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7683400
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3128737
2-(4-bromophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139250
2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7940622
2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215169
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 30702320
2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole
CID 177372339
3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 121290405
2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2961149
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 51139249) is 2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is O=[N+]([O-])c1ccccc1CSc1nnc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is MRHSZBUBFJTVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O3S/c16-12-7-5-10(6-8-12)14-17-18-15(22-14)23-9-11-3-1-2-4-13(11)19(20)21/h1-8H,9H2.
What are the key properties of 2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 392.23 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 51139249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).