ethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate

C18H13BrN2O2S — CID 166039163

IUPACethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc1nc(-c3cccc(Br)c3)cn12
InChIInChI=1S/C18H13BrN2O2S/c1-2-23-17(22)12-6-7-15-16(9-12)24-18-20-14(10-21(15)18)11-4-3-5-13(19)8-11/h3-10H,2H2,1H3
InChIKeyUFAWJPSMMJVLMS-UHFFFAOYSA-N
MW401.29 g/mol
LogP5.16
Rot. Bonds3

About ethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate

ethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate (PubChem CID 166039163) has the molecular formula C18H13BrN2O2S and a molecular weight of 401.29 g/mol. Its IUPAC name is ethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
PubChem CID166039163
Molecular FormulaC18H13BrN2O2S
Molecular Weight401.29 g/mol
Exact Mass399.99
IUPAC Nameethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc1nc(-c3cccc(Br)c3)cn12
InChIInChI=1S/C18H13BrN2O2S/c1-2-23-17(22)12-6-7-15-16(9-12)24-18-20-14(10-21(15)18)11-4-3-5-13(19)8-11/h3-10H,2H2,1H3
InChIKeyUFAWJPSMMJVLMS-UHFFFAOYSA-N
XLogP5.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(3-bromophenyl)imidazo[2,1-b][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

Related Compounds

ethyl 2-thiophen-3-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate
CID 139878174
ethyl 6-(3-bromophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate
CID 91757030
ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930252
2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571656
ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
CID 177120604
N-ethyl-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523510
3-(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)phenol
CID 12811336
5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167596733
N-benzyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523651
2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone
CID 167710337
2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone
CID 167547905
N-butan-2-yl-2-(4-ethoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate (CID 166039163) is ethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)sc1nc(-c3cccc(Br)c3)cn12.
What is the InChIKey of ethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
The InChIKey is UFAWJPSMMJVLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O2S/c1-2-23-17(22)12-6-7-15-16(9-12)24-18-20-14(10-21(15)18)11-4-3-5-13(19)8-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
ethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate has a molecular weight of 401.29 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate is sourced from PubChem (CID 166039163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).