3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole

C14H9N3O3S — CID 167961324

IUPAC3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole
SMILESC(=C/c1nccs1)\c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C14H9N3O3S/c1-2-10-11(19-8-18-10)7-9(1)14-16-12(20-17-14)3-4-13-15-5-6-21-13/h1-7H,8H2/b4-3+
InChIKeyOXNYKDPVRASLGT-ONEGZZNKSA-N
MW299.31 g/mol
LogP3.09
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole

3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole (PubChem CID 167961324) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole
PubChem CID167961324
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole
SMILESC(=C/c1nccs1)\c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C14H9N3O3S/c1-2-10-11(19-8-18-10)7-9(1)14-16-12(20-17-14)3-4-13-15-5-6-21-13/h1-7H,8H2/b4-3+
InChIKeyOXNYKDPVRASLGT-ONEGZZNKSA-N
XLogP3.09
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
3-(1,3-benzodioxol-5-yl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917216
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375759
3-(1,3-benzodioxol-5-yl)-5-[1-(1,3-benzodioxol-5-yl)propyl]-1,2,4-oxadiazole
CID 166327587
3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 6459267
2-[5-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-1,3-thiazole
CID 141141772
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 50925860
5-(1-benzothiophen-5-yl)-1,3-benzodioxole
CID 163567216
1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 83281006
1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine
CID 166198897
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
CID 51047444
4-(1,3-benzodioxol-5-yl)-3-(3-chlorothiophen-2-yl)-1,2-oxazol-5-amine
CID 80645078

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole (CID 167961324) is 3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole is C(=C/c1nccs1)\c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole?
The InChIKey is OXNYKDPVRASLGT-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H9N3O3S/c1-2-10-11(19-8-18-10)7-9(1)14-16-12(20-17-14)3-4-13-15-5-6-21-13/h1-7H,8H2/b4-3+.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole has a molecular weight of 299.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 167961324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).