ethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate

C15H17NO3S — CID 102139994

IUPACethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)C[C@H](O)c1csc(-c2cccc(C)c2)n1
InChIInChI=1S/C15H17NO3S/c1-3-19-14(18)8-13(17)12-9-20-15(16-12)11-6-4-5-10(2)7-11/h4-7,9,13,17H,3,8H2,1-2H3/t13-/m0/s1
InChIKeyPEALOHJHHCTNCP-ZDUSSCGKSA-N
MW291.37 g/mol
LogP3.11
Rot. Bonds5

About ethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate

ethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate (PubChem CID 102139994) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate
PubChem CID102139994
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Nameethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)C[C@H](O)c1csc(-c2cccc(C)c2)n1
InChIInChI=1S/C15H17NO3S/c1-3-19-14(18)8-13(17)12-9-20-15(16-12)11-6-4-5-10(2)7-11/h4-7,9,13,17H,3,8H2,1-2H3/t13-/m0/s1
InChIKeyPEALOHJHHCTNCP-ZDUSSCGKSA-N
XLogP3.11
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-3-hydroxy-3-(2-phenyl-1,3-thiazol-4-yl)propanoate
CID 102139996
4-(dimethoxymethyl)-2-(3-methylphenyl)-1,3-thiazole
CID 66057136
3-methyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]butanenitrile
CID 116891536
N,N-diethyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 78809222
ethyl (3R)-3-amino-3-[2-(2,6-dimethylphenyl)-1,3-thiazol-4-yl]propanoate
CID 176789649
ethyl (3S)-3-hydroxy-3-(4-methyl-2-pyridinyl)propanoate
CID 90379419
ethyl 2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 107380235
1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 64543607
ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 12953395
2-amino-1-(2-phenyl-1,3-thiazol-4-yl)ethanol
CID 14076241
[(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 78831556
methyl 2-hydroxy-2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 70818588

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate (CID 102139994) is ethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate is CCOC(=O)C[C@H](O)c1csc(-c2cccc(C)c2)n1.
What is the InChIKey of ethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is PEALOHJHHCTNCP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-3-19-14(18)8-13(17)12-9-20-15(16-12)11-6-4-5-10(2)7-11/h4-7,9,13,17H,3,8H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate?
ethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 291.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 102139994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).