3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

C15H11BrN2O4S — CID 26053848

IUPAC3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2cccs2)nn1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H11BrN2O4S/c16-10-7-12-11(20-3-4-21-12)6-9(10)8-18-15(19)22-14(17-18)13-2-1-5-23-13/h1-2,5-7H,3-4,8H2
InChIKeyVNGZXJOPILTHIA-UHFFFAOYSA-N
MW395.23 g/mol
LogP3.15
Rot. Bonds3

About 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 26053848) has the molecular formula C15H11BrN2O4S and a molecular weight of 395.23 g/mol. Its IUPAC name is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID26053848
Molecular FormulaC15H11BrN2O4S
Molecular Weight395.23 g/mol
Exact Mass393.96
IUPAC Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2cccs2)nn1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H11BrN2O4S/c16-10-7-12-11(20-3-4-21-12)6-9(10)8-18-15(19)22-14(17-18)13-2-1-5-23-13/h1-2,5-7H,3-4,8H2
InChIKeyVNGZXJOPILTHIA-UHFFFAOYSA-N
XLogP3.15
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 47448978
5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one
CID 60590586
3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 26550611
3-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 51259430
3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 27144375
3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanamide
CID 134025163
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 55505448
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 34773490
3-(2-phenylpropyl)-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 119033318
3-[(2S)-2-aminobutyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 95849400
3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 60561572
N-(oxan-4-yl)-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 60556897

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 26053848) is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is O=c1oc(-c2cccs2)nn1Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is VNGZXJOPILTHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O4S/c16-10-7-12-11(20-3-4-21-12)6-9(10)8-18-15(19)22-14(17-18)13-2-1-5-23-13/h1-2,5-7H,3-4,8H2.
What are the key properties of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 395.23 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 26053848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).