2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid

C26H25F3N2O4S — CID 54582796

IUPAC2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIInChI=1S/C26H25F3N2O4S/c1-14(2)22-21(36-23(30-22)15-5-7-16(8-6-15)26(27,28)29)12-11-19-18-10-9-17(13-20(18)35-31-19)34-25(3,4)24(32)33/h5-10,13-14H,11-12H2,1-4H3,(H,32,33)
InChIKeyFKARFQGYDAKAKQ-UHFFFAOYSA-N
MW518.56 g/mol
LogP7.12
Rot. Bonds8

About 2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid

2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid (PubChem CID 54582796) has the molecular formula C26H25F3N2O4S and a molecular weight of 518.56 g/mol. Its IUPAC name is 2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid
PubChem CID54582796
Molecular FormulaC26H25F3N2O4S
Molecular Weight518.56 g/mol
Exact Mass518.15
IUPAC Name2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIInChI=1S/C26H25F3N2O4S/c1-14(2)22-21(36-23(30-22)15-5-7-16(8-6-15)26(27,28)29)12-11-19-18-10-9-17(13-20(18)35-31-19)34-25(3,4)24(32)33/h5-10,13-14H,11-12H2,1-4H3,(H,32,33)
InChIKeyFKARFQGYDAKAKQ-UHFFFAOYSA-N
XLogP7.12
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid?
The IUPAC name of 2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid (CID 54582796) is 2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid is CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12.
What is the InChIKey of 2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid?
The InChIKey is FKARFQGYDAKAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4S/c1-14(2)22-21(36-23(30-22)15-5-7-16(8-6-15)26(27,28)29)12-11-19-18-10-9-17(13-20(18)35-31-19)34-25(3,4)24(32)33/h5-10,13-14H,11-12H2,1-4H3,(H,32,33).
What are the key properties of 2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid?
2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid has a molecular weight of 518.56 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]propanoic acid is sourced from PubChem (CID 54582796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).