3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde

C17H10N2O3S2 — CID 39198778

IUPAC3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESO=Cc1c(-c2cccs2)nc2scc(-c3ccc4c(c3)OCO4)n12
InChIInChI=1S/C17H10N2O3S2/c20-7-11-16(15-2-1-5-23-15)18-17-19(11)12(8-24-17)10-3-4-13-14(6-10)22-9-21-13/h1-8H,9H2
InChIKeyZVQVXHIJKOTSET-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.33
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde

3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde (PubChem CID 39198778) has the molecular formula C17H10N2O3S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
PubChem CID39198778
Molecular FormulaC17H10N2O3S2
Molecular Weight354.41 g/mol
Exact Mass354.01
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESO=Cc1c(-c2cccs2)nc2scc(-c3ccc4c(c3)OCO4)n12
InChIInChI=1S/C17H10N2O3S2/c20-7-11-16(15-2-1-5-23-15)18-17-19(11)12(8-24-17)10-3-4-13-14(6-10)22-9-21-13/h1-8H,9H2
InChIKeyZVQVXHIJKOTSET-UHFFFAOYSA-N
XLogP4.33
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198772
3-(2-ethoxyphenyl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198776
5-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylpyrimidine
CID 141147881
6-(4-fluorophenyl)-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198505
6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198909
2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde
CID 50990810
3-(2,3-dihydro-1H-indol-5-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198538
2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036345
3-(4-methoxy-3-methylphenyl)-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198880
2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 1096448
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55791866
3-(3,4-dichlorophenyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198971

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde (CID 39198778) is 3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde is O=Cc1c(-c2cccs2)nc2scc(-c3ccc4c(c3)OCO4)n12.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The InChIKey is ZVQVXHIJKOTSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O3S2/c20-7-11-16(15-2-1-5-23-15)18-17-19(11)12(8-24-17)10-3-4-13-14(6-10)22-9-21-13/h1-8H,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde has a molecular weight of 354.41 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde is sourced from PubChem (CID 39198778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).