methyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate

C11H7BrN2O2S — CID 122367514

IUPACmethyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESCOC(=O)c1cn2c(n1)sc1cc(Br)ccc12
InChIInChI=1S/C11H7BrN2O2S/c1-16-10(15)7-5-14-8-3-2-6(12)4-9(8)17-11(14)13-7/h2-5H,1H3
InChIKeyCPVTVMURZNIYJR-UHFFFAOYSA-N
MW311.16 g/mol
LogP3.10
Rot. Bonds1

About methyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate

methyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate (PubChem CID 122367514) has the molecular formula C11H7BrN2O2S and a molecular weight of 311.16 g/mol. Its IUPAC name is methyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
PubChem CID122367514
Molecular FormulaC11H7BrN2O2S
Molecular Weight311.16 g/mol
Exact Mass309.94
IUPAC Namemethyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESCOC(=O)c1cn2c(n1)sc1cc(Br)ccc12
InChIInChI=1S/C11H7BrN2O2S/c1-16-10(15)7-5-14-8-3-2-6(12)4-9(8)17-11(14)13-7/h2-5H,1H3
InChIKeyCPVTVMURZNIYJR-UHFFFAOYSA-N
XLogP3.10
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-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 methyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The IUPAC name of methyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate (CID 122367514) is methyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate.
What is the SMILES notation for methyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The canonical SMILES for methyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate is COC(=O)c1cn2c(n1)sc1cc(Br)ccc12.
What is the InChIKey of methyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The InChIKey is CPVTVMURZNIYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O2S/c1-16-10(15)7-5-14-8-3-2-6(12)4-9(8)17-11(14)13-7/h2-5H,1H3.
What are the key properties of methyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
methyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate has a molecular weight of 311.16 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate is sourced from PubChem (CID 122367514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).