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

C14H13F3N2O2S — CID 45110930

IUPAC2-methyl-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C14H13F3N2O2S/c1-13(2,11(20)21)8-3-5-9(6-4-8)18-12-19-10(7-22-12)14(15,16)17/h3-7H,1-2H3,(H,18,19)(H,20,21)
InChIKeyTVKXUJXIOMUVFS-UHFFFAOYSA-N
MW330.33 g/mol
LogP4.27
Rot. Bonds4

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

2-methyl-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid (PubChem CID 45110930) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is 2-methyl-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
PubChem CID45110930
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name2-methyl-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C14H13F3N2O2S/c1-13(2,11(20)21)8-3-5-9(6-4-8)18-12-19-10(7-22-12)14(15,16)17/h3-7H,1-2H3,(H,18,19)(H,20,21)
InChIKeyTVKXUJXIOMUVFS-UHFFFAOYSA-N
XLogP4.27
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid (CID 45110930) is 2-methyl-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1.
What is the InChIKey of 2-methyl-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
The InChIKey is TVKXUJXIOMUVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-13(2,11(20)21)8-3-5-9(6-4-8)18-12-19-10(7-22-12)14(15,16)17/h3-7H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
2-methyl-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid has a molecular weight of 330.33 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 45110930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).