6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C13H9N3O3S — CID 39198113

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccc3c(c2)OCCO3)nc2scnn12
InChIInChI=1S/C13H9N3O3S/c17-6-9-12(15-13-16(9)14-7-20-13)8-1-2-10-11(5-8)19-4-3-18-10/h1-2,5-7H,3-4H2
InChIKeyOIHLBWPWRUOCFH-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.04
Rot. Bonds2

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39198113) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39198113
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccc3c(c2)OCCO3)nc2scnn12
InChIInChI=1S/C13H9N3O3S/c17-6-9-12(15-13-16(9)14-7-20-13)8-1-2-10-11(5-8)19-4-3-18-10/h1-2,5-7H,3-4H2
InChIKeyOIHLBWPWRUOCFH-UHFFFAOYSA-N
XLogP2.04
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde 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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyridine-3-carbaldehyde
CID 36688055
6,8-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 110311943
ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 82036157
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198328
2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 1096448
6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198909
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3]thiazol-6-yl]methanol
CID 82061948
6-(1,3-benzodioxol-5-yl)imidazo[2,1-b][1,3,4]thiadiazole
CID 107646923
2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036345
3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198778
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde
CID 82118021
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-carboxylic acid
CID 94700016

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39198113) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is O=Cc1c(-c2ccc3c(c2)OCCO3)nc2scnn12.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is OIHLBWPWRUOCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S/c17-6-9-12(15-13-16(9)14-7-20-13)8-1-2-10-11(5-8)19-4-3-18-10/h1-2,5-7H,3-4H2.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 287.30 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39198113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).