[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate

C20H16N2O5S — CID 9137400

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccn2)sc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16N2O5S/c1-12-18(28-19(22-12)14-4-2-3-7-21-14)20(24)27-11-15(23)13-5-6-16-17(10-13)26-9-8-25-16/h2-7,10H,8-9,11H2,1H3
InChIKeyDMDDYXCXFZLMEL-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.32
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 9137400) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID9137400
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccn2)sc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16N2O5S/c1-12-18(28-19(22-12)14-4-2-3-7-21-14)20(24)27-11-15(23)13-5-6-16-17(10-13)26-9-8-25-16/h2-7,10H,8-9,11H2,1H3
InChIKeyDMDDYXCXFZLMEL-UHFFFAOYSA-N
XLogP3.32
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954603
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(N-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137078
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 43033501
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763
[2-(3-acetylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137084
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666544
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137180
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735473
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 4828858

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate (CID 9137400) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccn2)sc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is DMDDYXCXFZLMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-12-18(28-19(22-12)14-4-2-3-7-21-14)20(24)27-11-15(23)13-5-6-16-17(10-13)26-9-8-25-16/h2-7,10H,8-9,11H2,1H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 9137400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).