2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid

C22H17F3N2O3S — CID 11532410

IUPAC2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCc1nc2cccc(CC(=O)O)c2o1
InChIInChI=1S/C22H17F3N2O3S/c1-12-17(31-21(26-12)13-5-7-15(8-6-13)22(23,24)25)9-10-18-27-16-4-2-3-14(11-19(28)29)20(16)30-18/h2-8H,9-11H2,1H3,(H,28,29)
InChIKeyCQHMHJGWQXGDMU-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.69
Rot. Bonds6

About 2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid

2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid (PubChem CID 11532410) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid
PubChem CID11532410
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCc1nc2cccc(CC(=O)O)c2o1
InChIInChI=1S/C22H17F3N2O3S/c1-12-17(31-21(26-12)13-5-7-15(8-6-13)22(23,24)25)9-10-18-27-16-4-2-3-14(11-19(28)29)20(16)30-18/h2-8H,9-11H2,1H3,(H,28,29)
InChIKeyCQHMHJGWQXGDMU-UHFFFAOYSA-N
XLogP5.69
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic 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-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid?
The IUPAC name of 2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid (CID 11532410) is 2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCc1nc2cccc(CC(=O)O)c2o1.
What is the InChIKey of 2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid?
The InChIKey is CQHMHJGWQXGDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c1-12-17(31-21(26-12)13-5-7-15(8-6-13)22(23,24)25)9-10-18-27-16-4-2-3-14(11-19(28)29)20(16)30-18/h2-8H,9-11H2,1H3,(H,28,29).
What are the key properties of 2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid?
2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid has a molecular weight of 446.45 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid is sourced from PubChem (CID 11532410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).