ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate

C18H16N2O5S — CID 82036157

IUPACethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccc4c(c3)OCCO4)c(C=O)n2c1C
InChIInChI=1S/C18H16N2O5S/c1-3-23-17(22)16-10(2)20-12(9-21)15(19-18(20)26-16)11-4-5-13-14(8-11)25-7-6-24-13/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyPJNWAOALVIKJSB-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.13
Rot. Bonds4

About ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate

ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 82036157) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
PubChem CID82036157
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Nameethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccc4c(c3)OCCO4)c(C=O)n2c1C
InChIInChI=1S/C18H16N2O5S/c1-3-23-17(22)16-10(2)20-12(9-21)15(19-18(20)26-16)11-4-5-13-14(8-11)25-7-6-24-13/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyPJNWAOALVIKJSB-UHFFFAOYSA-N
XLogP3.13
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-formyl-3-methyl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 82036074
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198328
6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198909
ethyl 6-tert-butyl-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 82036295
6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198113
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)-6-methylimidazo[1,2-a]pyridine-3-carbaldehyde
CID 36688055
propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 82036120
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1H-imidazole-2-carboxylate
CID 142578070
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 59446803
ethyl 5-(cyclohexylamino)-3-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 53204832

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The IUPAC name of ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 82036157) is ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.
What is the SMILES notation for ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The canonical SMILES for ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is CCOC(=O)c1sc2nc(-c3ccc4c(c3)OCCO4)c(C=O)n2c1C.
What is the InChIKey of ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The InChIKey is PJNWAOALVIKJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-3-23-17(22)16-10(2)20-12(9-21)15(19-18(20)26-16)11-4-5-13-14(8-11)25-7-6-24-13/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 82036157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).