[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

C19H21N3O6S — CID 55405604

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESCCN(C(C)=O)c1nc(COC(=O)CO/N=C(/C)c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C19H21N3O6S/c1-4-22(13(3)23)19-20-15(10-29-19)8-25-18(24)9-28-21-12(2)14-5-6-16-17(7-14)27-11-26-16/h5-7,10H,4,8-9,11H2,1-3H3/b21-12-
InChIKeyANCRNCNBPYUYRH-MTJSOVHGSA-N
MW419.46 g/mol
LogP2.73
Rot. Bonds8

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (PubChem CID 55405604) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
PubChem CID55405604
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESCCN(C(C)=O)c1nc(COC(=O)CO/N=C(/C)c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C19H21N3O6S/c1-4-22(13(3)23)19-20-15(10-29-19)8-25-18(24)9-28-21-12(2)14-5-6-16-17(7-14)27-11-26-16/h5-7,10H,4,8-9,11H2,1-3H3/b21-12-
InChIKeyANCRNCNBPYUYRH-MTJSOVHGSA-N
XLogP2.73
TPSA99.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537840
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 4857658
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 18266662
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55406481
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737338
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737342
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(methylsulfonylmethyl)benzoate
CID 55310607
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(2-methoxyphenoxy)acetate
CID 31204519
(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556797
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-pentan-3-ylacetamide
CID 60605268
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 41294834
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 25161988

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (CID 55405604) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is CCN(C(C)=O)c1nc(COC(=O)CO/N=C(/C)c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The InChIKey is ANCRNCNBPYUYRH-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-4-22(13(3)23)19-20-15(10-29-19)8-25-18(24)9-28-21-12(2)14-5-6-16-17(7-14)27-11-26-16/h5-7,10H,4,8-9,11H2,1-3H3/b21-12-.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate has a molecular weight of 419.46 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is sourced from PubChem (CID 55405604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).