3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid

C13H6Br2N2O3S — CID 80537038

IUPAC3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(-c3cc(Br)c(Br)s3)o2)c1
InChIInChI=1S/C13H6Br2N2O3S/c14-8-5-9(21-10(8)15)12-17-16-11(20-12)6-2-1-3-7(4-6)13(18)19/h1-5H,(H,18,19)
InChIKeyDSRNSGWNVIYJDL-UHFFFAOYSA-N
MW430.08 g/mol
LogP4.69
Rot. Bonds3

About 3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid

3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 80537038) has the molecular formula C13H6Br2N2O3S and a molecular weight of 430.08 g/mol. Its IUPAC name is 3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID80537038
Molecular FormulaC13H6Br2N2O3S
Molecular Weight430.08 g/mol
Exact Mass427.85
IUPAC Name3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(-c3cc(Br)c(Br)s3)o2)c1
InChIInChI=1S/C13H6Br2N2O3S/c14-8-5-9(21-10(8)15)12-17-16-11(20-12)6-2-1-3-7(4-6)13(18)19/h1-5H,(H,18,19)
InChIKeyDSRNSGWNVIYJDL-UHFFFAOYSA-N
XLogP4.69
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.08
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 80537038) is 3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nnc(-c3cc(Br)c(Br)s3)o2)c1.
What is the InChIKey of 3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is DSRNSGWNVIYJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2N2O3S/c14-8-5-9(21-10(8)15)12-17-16-11(20-12)6-2-1-3-7(4-6)13(18)19/h1-5H,(H,18,19).
What are the key properties of 3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 430.08 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 80537038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).