methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate

C16H14N2O3S — CID 136811412

IUPACmethyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)c1c(O)ccc2nsnc12
InChIInChI=1S/C16H14N2O3S/c1-21-14(20)9-11(10-5-3-2-4-6-10)15-13(19)8-7-12-16(15)18-22-17-12/h2-8,11,19H,9H2,1H3/t11-/m0/s1
InChIKeyBEGRHBYOCNTQSP-NSHDSACASA-N
MW314.37 g/mol
LogP3.09
Rot. Bonds4

About methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate

methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate (PubChem CID 136811412) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate
PubChem CID136811412
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Namemethyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)c1c(O)ccc2nsnc12
InChIInChI=1S/C16H14N2O3S/c1-21-14(20)9-11(10-5-3-2-4-6-10)15-13(19)8-7-12-16(15)18-22-17-12/h2-8,11,19H,9H2,1H3/t11-/m0/s1
InChIKeyBEGRHBYOCNTQSP-NSHDSACASA-N
XLogP3.09
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate 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 3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]propanoate
CID 135639690
methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate
CID 136811425
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
methyl 3-(4-iodophenyl)-3-phenylpropanoate
CID 23729956
methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-phenylpropanoate
CID 137207578
2-[4-hydroxy-3-[(1R)-3-methoxy-3-oxo-1-phenylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid
CID 97488576
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227914
methyl 3-[hydroxy(diphenyl)silyl]-3-phenylpropanoate
CID 10498884
methyl 3-(3,5-difluorophenyl)-3-phenylpropanoate
CID 175534287

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate (CID 136811412) is methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate is COC(=O)C[C@@H](c1ccccc1)c1c(O)ccc2nsnc12.
What is the InChIKey of methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate?
The InChIKey is BEGRHBYOCNTQSP-NSHDSACASA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-21-14(20)9-11(10-5-3-2-4-6-10)15-13(19)8-7-12-16(15)18-22-17-12/h2-8,11,19H,9H2,1H3/t11-/m0/s1.
What are the key properties of methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate?
methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate has a molecular weight of 314.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate is sourced from PubChem (CID 136811412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).