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

C22H17F3N2O3S — CID 11532409

IUPAC2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2cc(OCC(=O)O)ccc21
InChIInChI=1S/C22H17F3N2O3S/c1-13-19(31-21(26-13)14-2-4-16(5-3-14)22(23,24)25)11-27-9-8-15-10-17(6-7-18(15)27)30-12-20(28)29/h2-10H,11-12H2,1H3,(H,28,29)
InChIKeyVLKCGPPENTVDTN-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.60
Rot. Bonds6

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

2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid (PubChem CID 11532409) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid
PubChem CID11532409
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2cc(OCC(=O)O)ccc21
InChIInChI=1S/C22H17F3N2O3S/c1-13-19(31-21(26-13)14-2-4-16(5-3-14)22(23,24)25)11-27-9-8-15-10-17(6-7-18(15)27)30-12-20(28)29/h2-10H,11-12H2,1H3,(H,28,29)
InChIKeyVLKCGPPENTVDTN-UHFFFAOYSA-N
XLogP5.60
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid?
The IUPAC name of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid (CID 11532409) is 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2cc(OCC(=O)O)ccc21.
What is the InChIKey of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid?
The InChIKey is VLKCGPPENTVDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c1-13-19(31-21(26-13)14-2-4-16(5-3-14)22(23,24)25)11-27-9-8-15-10-17(6-7-18(15)27)30-12-20(28)29/h2-10H,11-12H2,1H3,(H,28,29).
What are the key properties of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid?
2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid has a molecular weight of 446.45 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-5-yl]oxyacetic acid is sourced from PubChem (CID 11532409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).