methyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate

C18H18N2O5S — CID 135636981

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1)c1c(O)ccc2nsnc12
InChIInChI=1S/C18H18N2O5S/c1-23-14-7-4-10(8-15(14)24-2)11(9-16(22)25-3)17-13(21)6-5-12-18(17)20-26-19-12/h4-8,11,21H,9H2,1-3H3
InChIKeyOHGCPULOSPCVMD-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.11
Rot. Bonds6

About methyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate (PubChem CID 135636981) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate
PubChem CID135636981
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1)c1c(O)ccc2nsnc12
InChIInChI=1S/C18H18N2O5S/c1-23-14-7-4-10(8-15(14)24-2)11(9-16(22)25-3)17-13(21)6-5-12-18(17)20-26-19-12/h4-8,11,21H,9H2,1-3H3
InChIKeyOHGCPULOSPCVMD-UHFFFAOYSA-N
XLogP3.11
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate
CID 135639690
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 (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831
methyl (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557163
methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 102564931
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium
CID 7131802
methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71826169
methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate
CID 82348525
methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 127253677
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425425

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate (CID 135636981) is methyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate is COC(=O)CC(c1ccc(OC)c(OC)c1)c1c(O)ccc2nsnc12.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate?
The InChIKey is OHGCPULOSPCVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-23-14-7-4-10(8-15(14)24-2)11(9-16(22)25-3)17-13(21)6-5-12-18(17)20-26-19-12/h4-8,11,21H,9H2,1-3H3.
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate has a molecular weight of 374.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate is sourced from PubChem (CID 135636981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).