[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate

C22H20N2O6S — CID 26986173

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OCc2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)cs2)cc1
InChIInChI=1S/C22H20N2O6S/c1-14-2-5-16(6-3-14)29-12-21-24-17(13-31-21)22(26)30-11-20(25)23-15-4-7-18-19(10-15)28-9-8-27-18/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,25)
InChIKeyNZRWSZLDGWVUAI-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.60
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 26986173) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
PubChem CID26986173
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OCc2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)cs2)cc1
InChIInChI=1S/C22H20N2O6S/c1-14-2-5-16(6-3-14)29-12-21-24-17(13-31-21)22(26)30-11-20(25)23-15-4-7-18-19(10-15)28-9-8-27-18/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,25)
InChIKeyNZRWSZLDGWVUAI-UHFFFAOYSA-N
XLogP3.60
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648887
[2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648785
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46604829
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46535966
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648475
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 110370546
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611502
N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879958
(5-methoxycarbonyl-4-methylfuran-2-yl)methyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46601078
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985432

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate (CID 26986173) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate is Cc1ccc(OCc2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)cs2)cc1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NZRWSZLDGWVUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-14-2-5-16(6-3-14)29-12-21-24-17(13-31-21)22(26)30-11-20(25)23-15-4-7-18-19(10-15)28-9-8-27-18/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,25).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 3.60, 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-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 26986173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).