3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

C15H13F3N2O3S — CID 119362647

IUPAC3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H13F3N2O3S/c1-20(6-5-12(21)22)14(23)11-8-24-13(19-11)9-3-2-4-10(7-9)15(16,17)18/h2-4,7-8H,5-6H2,1H3,(H,21,22)
InChIKeyKLYSUALWSORAFX-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.38
Rot. Bonds5

About 3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 119362647) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is 3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
PubChem CID119362647
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H13F3N2O3S/c1-20(6-5-12(21)22)14(23)11-8-24-13(19-11)9-3-2-4-10(7-9)15(16,17)18/h2-4,7-8H,5-6H2,1H3,(H,21,22)
InChIKeyKLYSUALWSORAFX-UHFFFAOYSA-N
XLogP3.38
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119660482
N-[3-(dimethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 139948557
2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119358794
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid
CID 119362392
N-methyl-N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119443831
4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119173091
N-(1-hydroxy-2-methylpropan-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 110000611
N-methyl-N-pyrrolidin-3-yl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119553730
2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 167878699
N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119408105
3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
CID 122011600
N-[(2R)-2-(ethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120651476

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 119362647) is 3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The InChIKey is KLYSUALWSORAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c1-20(6-5-12(21)22)14(23)11-8-24-13(19-11)9-3-2-4-10(7-9)15(16,17)18/h2-4,7-8H,5-6H2,1H3,(H,21,22).
What are the key properties of 3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 358.34 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119362647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).