methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate

C13H13ClN2O2S — CID 169221923

IUPACmethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate
SMILESCOC(=O)C(C)(c1ccc(Cl)cc1)c1csc(N)n1
InChIInChI=1S/C13H13ClN2O2S/c1-13(11(17)18-2,10-7-19-12(15)16-10)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H2,15,16)
InChIKeyAPHKJGJMCDYXDV-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.86
Rot. Bonds3

About methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate

methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate (PubChem CID 169221923) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate
PubChem CID169221923
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Namemethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate
SMILESCOC(=O)C(C)(c1ccc(Cl)cc1)c1csc(N)n1
InChIInChI=1S/C13H13ClN2O2S/c1-13(11(17)18-2,10-7-19-12(15)16-10)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H2,15,16)
InChIKeyAPHKJGJMCDYXDV-UHFFFAOYSA-N
XLogP2.86
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
CID 97034672
methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425
methyl 2-amino-2-(4-chlorophenyl)-3-fluoropropanoate
CID 105490299
[(2-amino-1,3-thiazol-4-yl)-dimethoxymethyl] acetate
CID 174539726
methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311074
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311073
[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxypropyl] 2,2,2-trifluoroacetate
CID 153327398
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylbutanoate
CID 138673569
2-(4-chlorophenyl)propan-2-yl acetate
CID 23447101
3-(2-amino-1,3-thiazol-4-yl)-3-ethoxybutan-2-one
CID 174520084
methyl 2-(4-chlorophenyl)-2-(2-methylpropylamino)propanoate
CID 54895289
methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate
CID 135055714

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate?
The IUPAC name of methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate (CID 169221923) is methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate is COC(=O)C(C)(c1ccc(Cl)cc1)c1csc(N)n1.
What is the InChIKey of methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate?
The InChIKey is APHKJGJMCDYXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-13(11(17)18-2,10-7-19-12(15)16-10)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H2,15,16).
What are the key properties of methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate?
methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate has a molecular weight of 296.78 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorophenyl)propanoate is sourced from PubChem (CID 169221923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).