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

C16H17ClN2O4S — CID 119232739

IUPAC3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C16H17ClN2O4S/c1-10-15(16(22)19(2)8-7-14(20)21)24-13(18-10)9-23-12-5-3-11(17)4-6-12/h3-6H,7-9H2,1-2H3,(H,20,21)
InChIKeyCPMJJOAQOLCFHY-UHFFFAOYSA-N
MW368.84 g/mol
LogP3.23
Rot. Bonds7

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

3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid (PubChem CID 119232739) has the molecular formula C16H17ClN2O4S and a molecular weight of 368.84 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
PubChem CID119232739
Molecular FormulaC16H17ClN2O4S
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Name3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C16H17ClN2O4S/c1-10-15(16(22)19(2)8-7-14(20)21)24-13(18-10)9-23-12-5-3-11(17)4-6-12/h3-6H,7-9H2,1-2H3,(H,20,21)
InChIKeyCPMJJOAQOLCFHY-UHFFFAOYSA-N
XLogP3.23
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.23
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]-ethylamino]propanoic acid
CID 119191212
2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide
CID 46586534
2-[(4-chlorophenoxy)methyl]-4-methyl-N,N-di(propan-2-yl)-1,3-thiazole-5-carboxamide
CID 56530490
2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 119189229
3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
CID 119362912
N-butyl-N,4-dimethyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935904
2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 155946449
N-[3-(4-chlorophenoxy)propyl]-N,4-dimethyl-2-propyl-1,3-thiazole-5-carboxamide
CID 55898225
3-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
CID 119232512
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 55445786
2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 55918744
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55546254

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid (CID 119232739) is 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid is Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid?
The InChIKey is CPMJJOAQOLCFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S/c1-10-15(16(22)19(2)8-7-14(20)21)24-13(18-10)9-23-12-5-3-11(17)4-6-12/h3-6H,7-9H2,1-2H3,(H,20,21).
What are the key properties of 3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid?
3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid has a molecular weight of 368.84 g/mol, XLogP of 3.23, 7 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]-methylamino]propanoic acid is sourced from PubChem (CID 119232739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).