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

C15H13F3N2O3S — CID 119358794

IUPAC2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H13F3N2O3S/c1-8(14(22)23)20(2)13(21)11-7-24-12(19-11)9-4-3-5-10(6-9)15(16,17)18/h3-8H,1-2H3,(H,22,23)
InChIKeyYTHBGWOVILTHNW-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.37
Rot. Bonds4

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

2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 119358794) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
PubChem CID119358794
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H13F3N2O3S/c1-8(14(22)23)20(2)13(21)11-7-24-12(19-11)9-4-3-5-10(6-9)15(16,17)18/h3-8H,1-2H3,(H,22,23)
InChIKeyYTHBGWOVILTHNW-UHFFFAOYSA-N
XLogP3.37
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119362647
N-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119660482
N-methyl-N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119443831
N-[3-(dimethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 139948557
N-methyl-N-pyrrolidin-3-yl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119553730
N-[(2R)-2-(ethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120651476
2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 122111619
N-(1-hydroxy-2-methylpropan-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 110000611
N-[2-(methylamino)propyl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 120831655
N-[2-(methylamino)propyl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 120831654
2-[methyl-(2-methyl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 65199404
N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119408105

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 119358794) is 2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The InChIKey is YTHBGWOVILTHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c1-8(14(22)23)20(2)13(21)11-7-24-12(19-11)9-4-3-5-10(6-9)15(16,17)18/h3-8H,1-2H3,(H,22,23).
What are the key properties of 2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 358.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119358794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).