4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one

C23H19F3N2O4S — CID 91429176

IUPAC4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one
SMILESO=C1c2ccccc2C(Oc2ccc3c(c2)CCC3c2sc(=O)[nH]c2O)CN1CC(F)(F)F
InChIInChI=1S/C23H19F3N2O4S/c24-23(25,26)11-28-10-18(15-3-1-2-4-17(15)21(28)30)32-13-6-8-14-12(9-13)5-7-16(14)19-20(29)27-22(31)33-19/h1-4,6,8-9,16,18,29H,5,7,10-11H2,(H,27,31)
InChIKeyDEKUBLBQFLIANK-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.36
Rot. Bonds4

About 4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one

4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one (PubChem CID 91429176) has the molecular formula C23H19F3N2O4S and a molecular weight of 476.48 g/mol. Its IUPAC name is 4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one
PubChem CID91429176
Molecular FormulaC23H19F3N2O4S
Molecular Weight476.48 g/mol
Exact Mass476.10
IUPAC Name4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one
SMILESO=C1c2ccccc2C(Oc2ccc3c(c2)CCC3c2sc(=O)[nH]c2O)CN1CC(F)(F)F
InChIInChI=1S/C23H19F3N2O4S/c24-23(25,26)11-28-10-18(15-3-1-2-4-17(15)21(28)30)32-13-6-8-14-12(9-13)5-7-16(14)19-20(29)27-22(31)33-19/h1-4,6,8-9,16,18,29H,5,7,10-11H2,(H,27,31)
InChIKeyDEKUBLBQFLIANK-UHFFFAOYSA-N
XLogP4.36
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one (CID 91429176) is 4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one is O=C1c2ccccc2C(Oc2ccc3c(c2)CCC3c2sc(=O)[nH]c2O)CN1CC(F)(F)F.
What is the InChIKey of 4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one?
The InChIKey is DEKUBLBQFLIANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4S/c24-23(25,26)11-28-10-18(15-3-1-2-4-17(15)21(28)30)32-13-6-8-14-12(9-13)5-7-16(14)19-20(29)27-22(31)33-19/h1-4,6,8-9,16,18,29H,5,7,10-11H2,(H,27,31).
What are the key properties of 4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one?
4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one has a molecular weight of 476.48 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 91429176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).