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

C21H16N2O3S — CID 39198909

IUPAC6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESCCc1sc2nc(-c3ccc4c(c3)OCO4)c(C=O)n2c1-c1ccccc1
InChIInChI=1S/C21H16N2O3S/c1-2-18-20(13-6-4-3-5-7-13)23-15(11-24)19(22-21(23)27-18)14-8-9-16-17(10-14)26-12-25-16/h3-11H,2,12H2,1H3
InChIKeyOTOZVEPBKKSQOC-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.83
Rot. Bonds4

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

6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde (PubChem CID 39198909) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
PubChem CID39198909
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESCCc1sc2nc(-c3ccc4c(c3)OCO4)c(C=O)n2c1-c1ccccc1
InChIInChI=1S/C21H16N2O3S/c1-2-18-20(13-6-4-3-5-7-13)23-15(11-24)19(22-21(23)27-18)14-8-9-16-17(10-14)26-12-25-16/h3-11H,2,12H2,1H3
InChIKeyOTOZVEPBKKSQOC-UHFFFAOYSA-N
XLogP4.83
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.83
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

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)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036345
6-(4-ethylphenyl)-2-methyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198440
ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 82036157
2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 1096448
2-ethyl-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39199004
3-(4-tert-butylphenyl)-2-ethyl-6-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198964
6-(1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazo[2,1-b][1,3]thiazol-5-amine
CID 82068822
2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 82027984
14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile
CID 25112791
3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198778
2,3-dimethyl-6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 82036098

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde (CID 39198909) is 6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde is CCc1sc2nc(-c3ccc4c(c3)OCO4)c(C=O)n2c1-c1ccccc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The InChIKey is OTOZVEPBKKSQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-2-18-20(13-6-4-3-5-7-13)23-15(11-24)19(22-21(23)27-18)14-8-9-16-17(10-14)26-12-25-16/h3-11H,2,12H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde has a molecular weight of 376.44 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde is sourced from PubChem (CID 39198909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).