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

C15H15ClN2O3S — CID 119191537

IUPAC3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C15H15ClN2O3S/c1-2-18(8-7-13(19)20)15(21)12-9-22-14(17-12)10-5-3-4-6-11(10)16/h3-6,9H,2,7-8H2,1H3,(H,19,20)
InChIKeyJBVQYVHITYTBHO-UHFFFAOYSA-N
MW338.82 g/mol
LogP3.40
Rot. Bonds6

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

3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid (PubChem CID 119191537) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid
PubChem CID119191537
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C15H15ClN2O3S/c1-2-18(8-7-13(19)20)15(21)12-9-22-14(17-12)10-5-3-4-6-11(10)16/h3-6,9H,2,7-8H2,1H3,(H,19,20)
InChIKeyJBVQYVHITYTBHO-UHFFFAOYSA-N
XLogP3.40
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 119190569
3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid
CID 119191125
3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 122146301
3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid
CID 62788466
N-benzyl-2-(2-chlorophenyl)-N-(2-hydroxypropyl)-1,3-thiazole-4-carboxamide
CID 167914091
2-(2-chlorophenyl)-N-[3-(methylamino)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119431166
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-propylamino]acetic acid
CID 61007401
2-(2-chlorophenyl)-N-[2-(methylamino)propyl]-1,3-thiazole-4-carboxamide
CID 120832699
3-[ethyl(quinoxaline-2-carbonyl)amino]propanoic acid
CID 61007107
N-(3-aminobutyl)-2-(2-chlorophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119496538
2-(2-chlorophenyl)-N-[(2S)-2-(2-hydroxyethyl)pentyl]-1,3-thiazole-4-carboxamide
CID 95787801
3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid
CID 81267764

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid (CID 119191537) is 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1csc(-c2ccccc2Cl)n1.
What is the InChIKey of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid?
The InChIKey is JBVQYVHITYTBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-2-18(8-7-13(19)20)15(21)12-9-22-14(17-12)10-5-3-4-6-11(10)16/h3-6,9H,2,7-8H2,1H3,(H,19,20).
What are the key properties of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid?
3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid has a molecular weight of 338.82 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid is sourced from PubChem (CID 119191537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).