methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate

C17H13ClN2O5S — CID 136811425

IUPACmethyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate
SMILESCOC(=O)C[C@H](c1cc(Cl)c2c(c1)OCO2)c1c(O)ccc2nsnc12
InChIInChI=1S/C17H13ClN2O5S/c1-23-14(22)6-9(8-4-10(18)17-13(5-8)24-7-25-17)15-12(21)3-2-11-16(15)20-26-19-11/h2-5,9,21H,6-7H2,1H3/t9-/m1/s1
InChIKeyZVSMWNSCGJWCEX-SECBINFHSA-N
MW392.82 g/mol
LogP3.47
Rot. Bonds4

About methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate

methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate (PubChem CID 136811425) has the molecular formula C17H13ClN2O5S and a molecular weight of 392.82 g/mol. Its IUPAC name is methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate
PubChem CID136811425
Molecular FormulaC17H13ClN2O5S
Molecular Weight392.82 g/mol
Exact Mass392.02
IUPAC Namemethyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate
SMILESCOC(=O)C[C@H](c1cc(Cl)c2c(c1)OCO2)c1c(O)ccc2nsnc12
InChIInChI=1S/C17H13ClN2O5S/c1-23-14(22)6-9(8-4-10(18)17-13(5-8)24-7-25-17)15-12(21)3-2-11-16(15)20-26-19-11/h2-5,9,21H,6-7H2,1H3/t9-/m1/s1
InChIKeyZVSMWNSCGJWCEX-SECBINFHSA-N
XLogP3.47
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate
CID 102564842
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-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate
CID 95859841
methyl 3-(3,4-dimethoxyphenyl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate
CID 135636981
methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 43143689
methyl 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate
CID 135639690
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545
ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 61150233
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate
CID 162952850
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate?
The IUPAC name of methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate (CID 136811425) is methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate?
The canonical SMILES for methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate is COC(=O)C[C@H](c1cc(Cl)c2c(c1)OCO2)c1c(O)ccc2nsnc12.
What is the InChIKey of methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate?
The InChIKey is ZVSMWNSCGJWCEX-SECBINFHSA-N. The full InChI is InChI=1S/C17H13ClN2O5S/c1-23-14(22)6-9(8-4-10(18)17-13(5-8)24-7-25-17)15-12(21)3-2-11-16(15)20-26-19-11/h2-5,9,21H,6-7H2,1H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate?
methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate has a molecular weight of 392.82 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate is sourced from PubChem (CID 136811425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).