ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate

C11H9BrN2O2S — CID 53404615

IUPACethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Br)cc2)ns1
InChIInChI=1S/C11H9BrN2O2S/c1-2-16-11(15)10-13-9(14-17-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
InChIKeyVBUCLRYGPZBESV-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.14
Rot. Bonds3

About ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate

ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate (PubChem CID 53404615) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate
PubChem CID53404615
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Nameethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Br)cc2)ns1
InChIInChI=1S/C11H9BrN2O2S/c1-2-16-11(15)10-13-9(14-17-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
InChIKeyVBUCLRYGPZBESV-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

Analyze ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate (CID 53404615) is ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(Br)cc2)ns1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is VBUCLRYGPZBESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c1-2-16-11(15)10-13-9(14-17-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate?
ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate 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 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 53404615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).