2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid

C24H21F3N2O3S — CID 11236843

IUPAC2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2cc(OCC(=O)O)ccc21
InChIInChI=1S/C24H21F3N2O3S/c1-14(2)22-20(33-23(28-22)15-3-5-17(6-4-15)24(25,26)27)12-29-10-9-16-11-18(7-8-19(16)29)32-13-21(30)31/h3-11,14H,12-13H2,1-2H3,(H,30,31)
InChIKeyDRLQDJYCFGIPAV-UHFFFAOYSA-N
MW474.50 g/mol
LogP6.42
Rot. Bonds7

About 2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid

2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid (PubChem CID 11236843) has the molecular formula C24H21F3N2O3S and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid
PubChem CID11236843
Molecular FormulaC24H21F3N2O3S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2cc(OCC(=O)O)ccc21
InChIInChI=1S/C24H21F3N2O3S/c1-14(2)22-20(33-23(28-22)15-3-5-17(6-4-15)24(25,26)27)12-29-10-9-16-11-18(7-8-19(16)29)32-13-21(30)31/h3-11,14H,12-13H2,1-2H3,(H,30,31)
InChIKeyDRLQDJYCFGIPAV-UHFFFAOYSA-N
XLogP6.42
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid?
The IUPAC name of 2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid (CID 11236843) is 2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid is CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2cc(OCC(=O)O)ccc21.
What is the InChIKey of 2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid?
The InChIKey is DRLQDJYCFGIPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S/c1-14(2)22-20(33-23(28-22)15-3-5-17(6-4-15)24(25,26)27)12-29-10-9-16-11-18(7-8-19(16)29)32-13-21(30)31/h3-11,14H,12-13H2,1-2H3,(H,30,31).
What are the key properties of 2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid?
2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid has a molecular weight of 474.50 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid is sourced from PubChem (CID 11236843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).