3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid

C16H17ClN2O3S — CID 119207587

IUPAC3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H17ClN2O3S/c1-10(2)19(7-6-14(20)21)16(22)13-9-23-15(18-13)11-4-3-5-12(17)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,20,21)
InChIKeyNSZOCPGIQIVZTD-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.79
Rot. Bonds6

About 3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid

3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid (PubChem CID 119207587) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid
PubChem CID119207587
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Name3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H17ClN2O3S/c1-10(2)19(7-6-14(20)21)16(22)13-9-23-15(18-13)11-4-3-5-12(17)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,20,21)
InChIKeyNSZOCPGIQIVZTD-UHFFFAOYSA-N
XLogP3.79
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 119954742
3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid
CID 119207680
6-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119220176
3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207245
2-(3-chlorophenyl)-N-[(2S)-1-cyanopropan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 95145000
2-(3-chlorophenyl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 111543202
N-(3-aminobutyl)-2-(3-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 119496862
3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
CID 119206740
N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 52789665
3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119362647
N-(4-acetamidophenyl)-2-(3-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 46479944
2-(3-chlorophenyl)-N-[[3-(methoxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 55716938

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid (CID 119207587) is 3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1csc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid?
The InChIKey is NSZOCPGIQIVZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-10(2)19(7-6-14(20)21)16(22)13-9-23-15(18-13)11-4-3-5-12(17)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid?
3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid has a molecular weight of 352.84 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).