2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid

C23H17F3N2O3S2 — CID 10239035

IUPAC2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OCC(=O)O)c2ccncc12
InChIInChI=1S/C23H17F3N2O3S2/c1-13-20(33-22(28-13)14-2-4-15(5-3-14)23(24,25)26)12-32-19-7-6-18(31-11-21(29)30)16-8-9-27-10-17(16)19/h2-10H,11-12H2,1H3,(H,29,30)
InChIKeyFFNOQSNSGSVLIM-UHFFFAOYSA-N
MW490.53 g/mol
LogP6.44
Rot. Bonds7

About 2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid

2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid (PubChem CID 10239035) has the molecular formula C23H17F3N2O3S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid
PubChem CID10239035
Molecular FormulaC23H17F3N2O3S2
Molecular Weight490.53 g/mol
Exact Mass490.06
IUPAC Name2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OCC(=O)O)c2ccncc12
InChIInChI=1S/C23H17F3N2O3S2/c1-13-20(33-22(28-13)14-2-4-15(5-3-14)23(24,25)26)12-32-19-7-6-18(31-11-21(29)30)16-8-9-27-10-17(16)19/h2-10H,11-12H2,1H3,(H,29,30)
InChIKeyFFNOQSNSGSVLIM-UHFFFAOYSA-N
XLogP6.44
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid (CID 10239035) is 2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OCC(=O)O)c2ccncc12.
What is the InChIKey of 2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid?
The InChIKey is FFNOQSNSGSVLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S2/c1-13-20(33-22(28-13)14-2-4-15(5-3-14)23(24,25)26)12-32-19-7-6-18(31-11-21(29)30)16-8-9-27-10-17(16)19/h2-10H,11-12H2,1H3,(H,29,30).
What are the key properties of 2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid?
2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid has a molecular weight of 490.53 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 10239035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).