3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid

C17H19ClN2O4S — CID 119191212

IUPAC3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1sc(COc2ccc(Cl)cc2)nc1C
InChIInChI=1S/C17H19ClN2O4S/c1-3-20(9-8-15(21)22)17(23)16-11(2)19-14(25-16)10-24-13-6-4-12(18)5-7-13/h4-7H,3,8-10H2,1-2H3,(H,21,22)
InChIKeyYNNOIGUBQVVOOI-UHFFFAOYSA-N
MW382.87 g/mol
LogP3.62
Rot. Bonds8

About 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid

3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid (PubChem CID 119191212) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid
PubChem CID119191212
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Name3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1sc(COc2ccc(Cl)cc2)nc1C
InChIInChI=1S/C17H19ClN2O4S/c1-3-20(9-8-15(21)22)17(23)16-11(2)19-14(25-16)10-24-13-6-4-12(18)5-7-13/h4-7H,3,8-10H2,1-2H3,(H,21,22)
InChIKeyYNNOIGUBQVVOOI-UHFFFAOYSA-N
XLogP3.62
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
CID 119232739
2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 119189229
2-[(4-chlorophenoxy)methyl]-4-methyl-N,N-di(propan-2-yl)-1,3-thiazole-5-carboxamide
CID 56530490
2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide
CID 46586534
N-ethyl-2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide
CID 112817351
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55546254
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936066
2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 55918744
2-[(4-chlorophenoxy)methyl]-4-methyl-N-propyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide
CID 119532088
2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 155946449
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide
CID 55720156
N-butyl-N,4-dimethyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935904

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid (CID 119191212) is 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1sc(COc2ccc(Cl)cc2)nc1C.
What is the InChIKey of 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid?
The InChIKey is YNNOIGUBQVVOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-3-20(9-8-15(21)22)17(23)16-11(2)19-14(25-16)10-24-13-6-4-12(18)5-7-13/h4-7H,3,8-10H2,1-2H3,(H,21,22).
What are the key properties of 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid?
3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid has a molecular weight of 382.87 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid is sourced from PubChem (CID 119191212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).