(E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide

C18H17BrN2O2S — CID 44602156

IUPAC(E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide
SMILESBr.C/C(Sc1nnc(Cc2ccccc2)o1)=C(\O)c1ccccc1
InChIInChI=1S/C18H16N2O2S.BrH/c1-13(17(21)15-10-6-3-7-11-15)23-18-20-19-16(22-18)12-14-8-4-2-5-9-14;/h2-11,21H,12H2,1H3;1H/b17-13+;
InChIKeyCMJOTYYPMHRNQT-IWSIBTJSSA-N
MW405.32 g/mol
LogP5.28
Rot. Bonds5

About (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide

(E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide (PubChem CID 44602156) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide.

Molecular Properties

Compound Name(E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide
PubChem CID44602156
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name(E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide
SMILESBr.C/C(Sc1nnc(Cc2ccccc2)o1)=C(\O)c1ccccc1
InChIInChI=1S/C18H16N2O2S.BrH/c1-13(17(21)15-10-6-3-7-11-15)23-18-20-19-16(22-18)12-14-8-4-2-5-9-14;/h2-11,21H,12H2,1H3;1H/b17-13+;
InChIKeyCMJOTYYPMHRNQT-IWSIBTJSSA-N
XLogP5.28
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide with MolForge

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Related Compounds

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol
CID 5181576
S-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate
CID 4036671
(E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethenol;hydrobromide
CID 75408596
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol
CID 4963109
ethyl 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 53265037
2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole
CID 47096888
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
CID 854782
1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7420173
2-benzyl-5-propyl-1,3,4-oxadiazole
CID 14949002
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 4004788
2-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole
CID 53265036
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 2941372

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide?
The IUPAC name of (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide (CID 44602156) is (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide.
What is the SMILES notation for (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide?
The canonical SMILES for (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide is Br.C/C(Sc1nnc(Cc2ccccc2)o1)=C(\O)c1ccccc1.
What is the InChIKey of (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide?
The InChIKey is CMJOTYYPMHRNQT-IWSIBTJSSA-N. The full InChI is InChI=1S/C18H16N2O2S.BrH/c1-13(17(21)15-10-6-3-7-11-15)23-18-20-19-16(22-18)12-14-8-4-2-5-9-14;/h2-11,21H,12H2,1H3;1H/b17-13+;.
What are the key properties of (E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide?
(E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide has a molecular weight of 405.32 g/mol, XLogP of 5.28, 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-phenylprop-1-en-1-ol;hydrobromide is sourced from PubChem (CID 44602156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).