1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one

C12H9IN2OS — CID 134578152

IUPAC1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one
SMILESCC(I)C(=O)c1cn2c(n1)sc1ccccc12
InChIInChI=1S/C12H9IN2OS/c1-7(13)11(16)8-6-15-9-4-2-3-5-10(9)17-12(15)14-8/h2-7H,1H3
InChIKeyMOWWVFPKDJSIHX-UHFFFAOYSA-N
MW356.19 g/mol
LogP3.56
Rot. Bonds2

About 1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one

1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one (PubChem CID 134578152) has the molecular formula C12H9IN2OS and a molecular weight of 356.19 g/mol. Its IUPAC name is 1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one.

Molecular Properties

Compound Name1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one
PubChem CID134578152
Molecular FormulaC12H9IN2OS
Molecular Weight356.19 g/mol
Exact Mass355.95
IUPAC Name1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one
SMILESCC(I)C(=O)c1cn2c(n1)sc1ccccc12
InChIInChI=1S/C12H9IN2OS/c1-7(13)11(16)8-6-15-9-4-2-3-5-10(9)17-12(15)14-8/h2-7H,1H3
InChIKeyMOWWVFPKDJSIHX-UHFFFAOYSA-N
XLogP3.56
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-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 1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one?
The IUPAC name of 1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one (CID 134578152) is 1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one.
What is the SMILES notation for 1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one?
The canonical SMILES for 1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one is CC(I)C(=O)c1cn2c(n1)sc1ccccc12.
What is the InChIKey of 1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one?
The InChIKey is MOWWVFPKDJSIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2OS/c1-7(13)11(16)8-6-15-9-4-2-3-5-10(9)17-12(15)14-8/h2-7H,1H3.
What are the key properties of 1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one?
1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one has a molecular weight of 356.19 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one is sourced from PubChem (CID 134578152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).