2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one

C22H17BrN2O2S — CID 4896396

IUPAC2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one
SMILESCOc1ccc(C2CC(=O)c3sc4nc(-c5ccc(Br)cc5)cn4c3C2)cc1
InChIInChI=1S/C22H17BrN2O2S/c1-27-17-8-4-13(5-9-17)15-10-19-21(20(26)11-15)28-22-24-18(12-25(19)22)14-2-6-16(23)7-3-14/h2-9,12,15H,10-11H2,1H3
InChIKeyBUUREJCVLFFWMU-UHFFFAOYSA-N
MW453.36 g/mol
LogP5.75
Rot. Bonds3

About 2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one

2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one (PubChem CID 4896396) has the molecular formula C22H17BrN2O2S and a molecular weight of 453.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one
PubChem CID4896396
Molecular FormulaC22H17BrN2O2S
Molecular Weight453.36 g/mol
Exact Mass452.02
IUPAC Name2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one
SMILESCOc1ccc(C2CC(=O)c3sc4nc(-c5ccc(Br)cc5)cn4c3C2)cc1
InChIInChI=1S/C22H17BrN2O2S/c1-27-17-8-4-13(5-9-17)15-10-19-21(20(26)11-15)28-22-24-18(12-25(19)22)14-2-6-16(23)7-3-14/h2-9,12,15H,10-11H2,1H3
InChIKeyBUUREJCVLFFWMU-UHFFFAOYSA-N
XLogP5.75
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one 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 2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one?
The IUPAC name of 2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one (CID 4896396) is 2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one?
The canonical SMILES for 2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one is COc1ccc(C2CC(=O)c3sc4nc(-c5ccc(Br)cc5)cn4c3C2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one?
The InChIKey is BUUREJCVLFFWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O2S/c1-27-17-8-4-13(5-9-17)15-10-19-21(20(26)11-15)28-22-24-18(12-25(19)22)14-2-6-16(23)7-3-14/h2-9,12,15H,10-11H2,1H3.
What are the key properties of 2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one?
2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one has a molecular weight of 453.36 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one is sourced from PubChem (CID 4896396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).