2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde

C18H16N2O3S — CID 82036345

IUPAC2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
SMILESCC1CCc2c(sc3nc(-c4ccc5c(c4)OCO5)c(C=O)n23)C1
InChIInChI=1S/C18H16N2O3S/c1-10-2-4-12-16(6-10)24-18-19-17(13(8-21)20(12)18)11-3-5-14-15(7-11)23-9-22-14/h3,5,7-8,10H,2,4,6,9H2,1H3
InChIKeyQPJSHHCNABQJBB-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.73
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde

2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde (PubChem CID 82036345) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
PubChem CID82036345
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
SMILESCC1CCc2c(sc3nc(-c4ccc5c(c4)OCO5)c(C=O)n23)C1
InChIInChI=1S/C18H16N2O3S/c1-10-2-4-12-16(6-10)24-18-19-17(13(8-21)20(12)18)11-3-5-14-15(7-11)23-9-22-14/h3,5,7-8,10H,2,4,6,9H2,1H3
InChIKeyQPJSHHCNABQJBB-UHFFFAOYSA-N
XLogP3.73
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.73
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-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198909
6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036030
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
3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 82366332
6-tert-butyl-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036144
2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 1096448
3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198778
6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198113
6-(1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazo[2,1-b][1,3]thiazol-5-amine
CID 82068822
2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde
CID 61282299
10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde
CID 82036234

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde (CID 82036345) is 2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde is CC1CCc2c(sc3nc(-c4ccc5c(c4)OCO5)c(C=O)n23)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
The InChIKey is QPJSHHCNABQJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-10-2-4-12-16(6-10)24-18-19-17(13(8-21)20(12)18)11-3-5-14-15(7-11)23-9-22-14/h3,5,7-8,10H,2,4,6,9H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde has a molecular weight of 340.40 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde is sourced from PubChem (CID 82036345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).