ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

C12H8BrN3O3S — CID 116700522

IUPACethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2ccc(C#N)cc2Br)o1
InChIInChI=1S/C12H8BrN3O3S/c1-2-18-11(17)10-15-16-12(19-10)20-9-4-3-7(6-14)5-8(9)13/h3-5H,2H2,1H3
InChIKeyJGNNRJDBFVGKSW-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.03
Rot. Bonds4

About ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700522) has the molecular formula C12H8BrN3O3S and a molecular weight of 354.19 g/mol. Its IUPAC name is ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700522
Molecular FormulaC12H8BrN3O3S
Molecular Weight354.19 g/mol
Exact Mass352.95
IUPAC Nameethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2ccc(C#N)cc2Br)o1
InChIInChI=1S/C12H8BrN3O3S/c1-2-18-11(17)10-15-16-12(19-10)20-9-4-3-7(6-14)5-8(9)13/h3-5H,2H2,1H3
InChIKeyJGNNRJDBFVGKSW-UHFFFAOYSA-N
XLogP3.03
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(5-bromo-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700471
ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700399
ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699902
ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700479
ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700372
ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate
CID 91877262
ethyl 5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700340
3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 82799989
ethyl 5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700561
ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate
CID 91878316
ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700401
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (CID 116700522) is ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(Sc2ccc(C#N)cc2Br)o1.
What is the InChIKey of ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is JGNNRJDBFVGKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O3S/c1-2-18-11(17)10-15-16-12(19-10)20-9-4-3-7(6-14)5-8(9)13/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 354.19 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).