methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate

C20H20N2O7S — CID 135639690

IUPACmethyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate
SMILESCOC(=O)COc1ccc(C(CC(=O)OC)c2c(O)ccc3nsnc23)cc1OC
InChIInChI=1S/C20H20N2O7S/c1-26-16-8-11(4-7-15(16)29-10-18(25)28-3)12(9-17(24)27-2)19-14(23)6-5-13-20(19)22-30-21-13/h4-8,12,23H,9-10H2,1-3H3
InChIKeyKJDILBNLQHNOGG-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.65
Rot. Bonds8

About methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate

methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate (PubChem CID 135639690) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate
PubChem CID135639690
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Namemethyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate
SMILESCOC(=O)COc1ccc(C(CC(=O)OC)c2c(O)ccc3nsnc23)cc1OC
InChIInChI=1S/C20H20N2O7S/c1-26-16-8-11(4-7-15(16)29-10-18(25)28-3)12(9-17(24)27-2)19-14(23)6-5-13-20(19)22-30-21-13/h4-8,12,23H,9-10H2,1-3H3
InChIKeyKJDILBNLQHNOGG-UHFFFAOYSA-N
XLogP2.65
TPSA117.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate
CID 135636981
methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate
CID 136811412
methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate
CID 136811425
methyl 2-[2-methoxy-4-[1-(methylamino)ethyl]phenoxy]acetate
CID 60882110
methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 71755243
methyl (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557163
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831
methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate
CID 136676505
methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71827391
methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 102564931
[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium
CID 7131802
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate (CID 135639690) is methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate is COC(=O)COc1ccc(C(CC(=O)OC)c2c(O)ccc3nsnc23)cc1OC.
What is the InChIKey of methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate?
The InChIKey is KJDILBNLQHNOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-26-16-8-11(4-7-15(16)29-10-18(25)28-3)12(9-17(24)27-2)19-14(23)6-5-13-20(19)22-30-21-13/h4-8,12,23H,9-10H2,1-3H3.
What are the key properties of methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate?
methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate has a molecular weight of 432.45 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate is sourced from PubChem (CID 135639690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).