2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid

C23H21F3N2O4S — CID 10116561

IUPAC2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H21F3N2O4S/c1-13-18(28-20(33-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyZHILRNAFNGZVSL-UHFFFAOYSA-N
MW478.49 g/mol
LogP5.31
Rot. Bonds7

About 2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid

2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 10116561) has the molecular formula C23H21F3N2O4S and a molecular weight of 478.49 g/mol. Its IUPAC name is 2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid
PubChem CID10116561
Molecular FormulaC23H21F3N2O4S
Molecular Weight478.49 g/mol
Exact Mass478.12
IUPAC Name2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H21F3N2O4S/c1-13-18(28-20(33-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyZHILRNAFNGZVSL-UHFFFAOYSA-N
XLogP5.31
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid (CID 10116561) is 2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid is Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is ZHILRNAFNGZVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4S/c1-13-18(28-20(33-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid?
2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 478.49 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 10116561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).