ethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate

C11H9BrN2O2S — CID 121414269

IUPACethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2nc(Br)ns2)cc1
InChIInChI=1S/C11H9BrN2O2S/c1-2-16-10(15)8-5-3-7(4-6-8)9-13-11(12)14-17-9/h3-6H,2H2,1H3
InChIKeyIXEHVWSICIYVLZ-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.14
Rot. Bonds3

About ethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate

ethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate (PubChem CID 121414269) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is ethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate
PubChem CID121414269
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Nameethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2nc(Br)ns2)cc1
InChIInChI=1S/C11H9BrN2O2S/c1-2-16-10(15)8-5-3-7(4-6-8)9-13-11(12)14-17-9/h3-6H,2H2,1H3
InChIKeyIXEHVWSICIYVLZ-UHFFFAOYSA-N
XLogP3.14
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate?
The IUPAC name of ethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate (CID 121414269) is ethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate?
The canonical SMILES for ethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate is CCOC(=O)c1ccc(-c2nc(Br)ns2)cc1.
What is the InChIKey of ethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate?
The InChIKey is IXEHVWSICIYVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c1-2-16-10(15)8-5-3-7(4-6-8)9-13-11(12)14-17-9/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate?
ethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate has a molecular weight of 313.18 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)benzoate is sourced from PubChem (CID 121414269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).