3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde

C21H16N2O3S — CID 39198328

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESCc1sc2nc(-c3ccccc3)c(C=O)n2c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H16N2O3S/c1-13-20(15-7-8-17-18(11-15)26-10-9-25-17)23-16(12-24)19(22-21(23)27-13)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3
InChIKeyIWLVNJWSMPZVCD-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.62
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde (PubChem CID 39198328) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
PubChem CID39198328
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESCc1sc2nc(-c3ccccc3)c(C=O)n2c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H16N2O3S/c1-13-20(15-7-8-17-18(11-15)26-10-9-25-17)23-16(12-24)19(22-21(23)27-13)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3
InChIKeyIWLVNJWSMPZVCD-UHFFFAOYSA-N
XLogP4.62
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethylphenyl)-2-methyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198440
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)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39199065
2,3-dimethyl-6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 82036098
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-(4-chlorophenyl)-2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198378
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035422
6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198113
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyridine-3-carbaldehyde
CID 36688055
2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036345
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylquinoline
CID 2620938
2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878469

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde (CID 39198328) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde is Cc1sc2nc(-c3ccccc3)c(C=O)n2c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The InChIKey is IWLVNJWSMPZVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-13-20(15-7-8-17-18(11-15)26-10-9-25-17)23-16(12-24)19(22-21(23)27-13)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde has a molecular weight of 376.44 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde is sourced from PubChem (CID 39198328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).