2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid

C25H24F3NO4S — CID 67153653

IUPAC2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1C(=O)CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C(C)C
InChIInChI=1S/C25H24F3NO4S/c1-14(2)23-21(34-24(29-23)16-4-6-17(7-5-16)25(26,27)28)11-10-20(30)19-9-8-18(12-15(19)3)33-13-22(31)32/h4-9,12,14H,10-11,13H2,1-3H3,(H,31,32)
InChIKeyOBZWSWXPZXEZRB-UHFFFAOYSA-N
MW491.53 g/mol
LogP6.54
Rot. Bonds9

About 2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid

2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid (PubChem CID 67153653) has the molecular formula C25H24F3NO4S and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid
PubChem CID67153653
Molecular FormulaC25H24F3NO4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1C(=O)CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C(C)C
InChIInChI=1S/C25H24F3NO4S/c1-14(2)23-21(34-24(29-23)16-4-6-17(7-5-16)25(26,27)28)11-10-20(30)19-9-8-18(12-15(19)3)33-13-22(31)32/h4-9,12,14H,10-11,13H2,1-3H3,(H,31,32)
InChIKeyOBZWSWXPZXEZRB-UHFFFAOYSA-N
XLogP6.54
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 10127726
2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 67418251
ethyl 2-methyl-2-[2-methyl-5-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate
CID 67418405
3-[2-methyl-4-[4-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-1-en-2-yl]phenyl]propanoic acid
CID 24852524
O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate
CID 87723146
1-[4-(2-hydroxyethoxy)-2-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-ol
CID 165116352
1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one
CID 58230327
3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid
CID 10174336
2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
CID 10368353
2-[2-methyl-4-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 10174441
2-[2-chloro-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]-2-methylpentanoic acid
CID 67417573
1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one
CID 165116408

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid (CID 67153653) is 2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1C(=O)CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C(C)C.
What is the InChIKey of 2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid?
The InChIKey is OBZWSWXPZXEZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4S/c1-14(2)23-21(34-24(29-23)16-4-6-17(7-5-16)25(26,27)28)11-10-20(30)19-9-8-18(12-15(19)3)33-13-22(31)32/h4-9,12,14H,10-11,13H2,1-3H3,(H,31,32).
What are the key properties of 2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid?
2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid has a molecular weight of 491.53 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid is sourced from PubChem (CID 67153653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).