2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

C11H9BrN2O4S — CID 53263484

IUPAC2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(COc2ccccc2Br)o1
InChIInChI=1S/C11H9BrN2O4S/c12-7-3-1-2-4-8(7)17-5-9-13-14-11(18-9)19-6-10(15)16/h1-4H,5-6H2,(H,15,16)
InChIKeyDBGKWYRQVUIRNA-UHFFFAOYSA-N
MW345.17 g/mol
LogP2.59
Rot. Bonds6

About 2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 53263484) has the molecular formula C11H9BrN2O4S and a molecular weight of 345.17 g/mol. Its IUPAC name is 2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID53263484
Molecular FormulaC11H9BrN2O4S
Molecular Weight345.17 g/mol
Exact Mass343.95
IUPAC Name2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(COc2ccccc2Br)o1
InChIInChI=1S/C11H9BrN2O4S/c12-7-3-1-2-4-8(7)17-5-9-13-14-11(18-9)19-6-10(15)16/h1-4H,5-6H2,(H,15,16)
InChIKeyDBGKWYRQVUIRNA-UHFFFAOYSA-N
XLogP2.59
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 2482597
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 39403307
2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263404
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126024944
2-[(2-bromophenoxy)methyl]-5-(chloromethyl)-1,3,4-oxadiazole
CID 39430952
N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126013956
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2482377
2-[[5-(quinolin-8-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 859157
N-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3146739
N-(4-fluorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1157896
N-(4-acetylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92644901
2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 28693158

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 53263484) is 2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(COc2ccccc2Br)o1.
What is the InChIKey of 2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is DBGKWYRQVUIRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4S/c12-7-3-1-2-4-8(7)17-5-9-13-14-11(18-9)19-6-10(15)16/h1-4H,5-6H2,(H,15,16).
What are the key properties of 2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 345.17 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 53263484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).