(E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide

C17H14Br2N2O2S — CID 75408596

IUPAC(E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide
SMILESBr.O/C(=C/Sc1nnc(Cc2ccccc2)o1)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O2S.BrH/c18-14-8-6-13(7-9-14)15(21)11-23-17-20-19-16(22-17)10-12-4-2-1-3-5-12;/h1-9,11,21H,10H2;1H/b15-11+;
InChIKeyQPCKZCLLBBKTED-KRWCAOSLSA-N
MW470.19 g/mol
LogP5.65
Rot. Bonds5

About (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide

(E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide (PubChem CID 75408596) has the molecular formula C17H14Br2N2O2S and a molecular weight of 470.19 g/mol. Its IUPAC name is (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide.

Molecular Properties

Compound Name(E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide
PubChem CID75408596
Molecular FormulaC17H14Br2N2O2S
Molecular Weight470.19 g/mol
Exact Mass467.91
IUPAC Name(E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide
SMILESBr.O/C(=C/Sc1nnc(Cc2ccccc2)o1)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O2S.BrH/c18-14-8-6-13(7-9-14)15(21)11-23-17-20-19-16(22-17)10-12-4-2-1-3-5-12;/h1-9,11,21H,10H2;1H/b15-11+;
InChIKeyQPCKZCLLBBKTED-KRWCAOSLSA-N
XLogP5.65
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.19
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide?
The IUPAC name of (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide (CID 75408596) is (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide.
What is the SMILES notation for (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide?
The canonical SMILES for (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide is Br.O/C(=C/Sc1nnc(Cc2ccccc2)o1)c1ccc(Br)cc1.
What is the InChIKey of (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide?
The InChIKey is QPCKZCLLBBKTED-KRWCAOSLSA-N. The full InChI is InChI=1S/C17H13BrN2O2S.BrH/c18-14-8-6-13(7-9-14)15(21)11-23-17-20-19-16(22-17)10-12-4-2-1-3-5-12;/h1-9,11,21H,10H2;1H/b15-11+;.
What are the key properties of (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide?
(E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide has a molecular weight of 470.19 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide is sourced from PubChem (CID 75408596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).