ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate

C19H16N2O5S — CID 19364008

IUPACethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)c1ccc2c(c1)OCO2)c1ccc2nsnc2c1
InChIInChI=1S/C19H16N2O5S/c1-2-24-19(23)13(11-3-5-14-15(7-11)21-27-20-14)9-16(22)12-4-6-17-18(8-12)26-10-25-17/h3-8,13H,2,9-10H2,1H3
InChIKeySXMLRWQQNCQOCA-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.34
Rot. Bonds6

About ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate

ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate (PubChem CID 19364008) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate
PubChem CID19364008
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Nameethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)c1ccc2c(c1)OCO2)c1ccc2nsnc2c1
InChIInChI=1S/C19H16N2O5S/c1-2-24-19(23)13(11-3-5-14-15(7-11)21-27-20-14)9-16(22)12-4-6-17-18(8-12)26-10-25-17/h3-8,13H,2,9-10H2,1H3
InChIKeySXMLRWQQNCQOCA-UHFFFAOYSA-N
XLogP3.34
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid
CID 142247607
N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 773424
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753923
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
CID 55510766
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 4817386
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 71803151
ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368868
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837869
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate (CID 19364008) is ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate is CCOC(=O)C(CC(=O)c1ccc2c(c1)OCO2)c1ccc2nsnc2c1.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate?
The InChIKey is SXMLRWQQNCQOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-2-24-19(23)13(11-3-5-14-15(7-11)21-27-20-14)9-16(22)12-4-6-17-18(8-12)26-10-25-17/h3-8,13H,2,9-10H2,1H3.
What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate?
ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate has a molecular weight of 384.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate is sourced from PubChem (CID 19364008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).