2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid

C24H19F3N2O3S2 — CID 59732672

IUPAC2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCCc1cc(SCc2ccnc3sc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1OCC(=O)O
InChIInChI=1S/C24H19F3N2O3S2/c1-2-14-11-18(7-8-19(14)32-12-20(30)31)33-13-16-9-10-28-23-21(16)29-22(34-23)15-3-5-17(6-4-15)24(25,26)27/h3-11H,2,12-13H2,1H3,(H,30,31)
InChIKeyCSAKQEJKFNAXBC-UHFFFAOYSA-N
MW504.56 g/mol
LogP6.70
Rot. Bonds8

About 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid

2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 59732672) has the molecular formula C24H19F3N2O3S2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID59732672
Molecular FormulaC24H19F3N2O3S2
Molecular Weight504.56 g/mol
Exact Mass504.08
IUPAC Name2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCCc1cc(SCc2ccnc3sc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1OCC(=O)O
InChIInChI=1S/C24H19F3N2O3S2/c1-2-14-11-18(7-8-19(14)32-12-20(30)31)33-13-16-9-10-28-23-21(16)29-22(34-23)15-3-5-17(6-4-15)24(25,26)27/h3-11H,2,12-13H2,1H3,(H,30,31)
InChIKeyCSAKQEJKFNAXBC-UHFFFAOYSA-N
XLogP6.70
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid (CID 59732672) is 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid is CCc1cc(SCc2ccnc3sc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is CSAKQEJKFNAXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3S2/c1-2-14-11-18(7-8-19(14)32-12-20(30)31)33-13-16-9-10-28-23-21(16)29-22(34-23)15-3-5-17(6-4-15)24(25,26)27/h3-11H,2,12-13H2,1H3,(H,30,31).
What are the key properties of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 504.56 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 59732672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).