2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid

C19H16N2O6S — CID 142247607

IUPAC2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(c1ccc2nsnc2c1)C(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O6S/c1-2-25-19(24)17(10-3-5-12-13(7-10)21-28-20-12)16(18(22)23)11-4-6-14-15(8-11)27-9-26-14/h3-8,16-17H,2,9H2,1H3,(H,22,23)
InChIKeyVGXRXLAVJJGQQJ-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.94
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid

2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid (PubChem CID 142247607) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid
PubChem CID142247607
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(c1ccc2nsnc2c1)C(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O6S/c1-2-25-19(24)17(10-3-5-12-13(7-10)21-28-20-12)16(18(22)23)11-4-6-14-15(8-11)27-9-26-14/h3-8,16-17H,2,9H2,1H3,(H,22,23)
InChIKeyVGXRXLAVJJGQQJ-UHFFFAOYSA-N
XLogP2.94
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid with MolForge

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Related Compounds

ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate
CID 19364008
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate
CID 19363908
(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 97205866
ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate
CID 11810487
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 19363981
4-(1,3-benzodioxol-5-yl)hexan-2-one
CID 11172048
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid (CID 142247607) is 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid is CCOC(=O)C(c1ccc2nsnc2c1)C(C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid?
The InChIKey is VGXRXLAVJJGQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-2-25-19(24)17(10-3-5-12-13(7-10)21-28-20-12)16(18(22)23)11-4-6-14-15(8-11)27-9-26-14/h3-8,16-17H,2,9H2,1H3,(H,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid?
2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid has a molecular weight of 400.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 142247607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).