ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate

C16H12BrNO2S — CID 95930252

IUPACethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3cccc(Br)c3)sc2c1
InChIInChI=1S/C16H12BrNO2S/c1-2-20-16(19)11-6-7-13-14(9-11)21-15(18-13)10-4-3-5-12(17)8-10/h3-9H,2H2,1H3
InChIKeyJYLZTBUPJVACMI-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.90
Rot. Bonds3

About ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 95930252) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate
PubChem CID95930252
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Nameethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3cccc(Br)c3)sc2c1
InChIInChI=1S/C16H12BrNO2S/c1-2-20-16(19)11-6-7-13-14(9-11)21-15(18-13)10-4-3-5-12(17)8-10/h3-9H,2H2,1H3
InChIKeyJYLZTBUPJVACMI-UHFFFAOYSA-N
XLogP4.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-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 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate (CID 95930252) is ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(-c3cccc(Br)c3)sc2c1.
What is the InChIKey of ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is JYLZTBUPJVACMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c1-2-20-16(19)11-6-7-13-14(9-11)21-15(18-13)10-4-3-5-12(17)8-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 362.25 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 95930252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).