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

C21H18N2O5S — CID 7957251

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESO=C(COC(=O)c1csc(NCc2ccccc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H18N2O5S/c24-17(15-6-7-18-19(10-15)27-9-8-26-18)12-28-20(25)16-13-29-21(23-16)22-11-14-4-2-1-3-5-14/h1-7,10,13H,8-9,11-12H2,(H,22,23)
InChIKeyZRZOEHRZZLWTEA-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.57
Rot. Bonds7

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

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 7957251) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
PubChem CID7957251
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESO=C(COC(=O)c1csc(NCc2ccccc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H18N2O5S/c24-17(15-6-7-18-19(10-15)27-9-8-26-18)12-28-20(25)16-13-29-21(23-16)22-11-14-4-2-1-3-5-14/h1-7,10,13H,8-9,11-12H2,(H,22,23)
InChIKeyZRZOEHRZZLWTEA-UHFFFAOYSA-N
XLogP3.57
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 16541994
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 16562450
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 46697258
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2363973
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7221943
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46604829
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855831
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2497293

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (CID 7957251) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is O=C(COC(=O)c1csc(NCc2ccccc2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is ZRZOEHRZZLWTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c24-17(15-6-7-18-19(10-15)27-9-8-26-18)12-28-20(25)16-13-29-21(23-16)22-11-14-4-2-1-3-5-14/h1-7,10,13H,8-9,11-12H2,(H,22,23).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 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] 2-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7957251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).