4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one

C38H33F3N2O4S — CID 91252853

IUPAC4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one
SMILESCC1CC=CC2=C1C(Cn1c(O)c(C3CCc4cc(OC5CN(CC(F)(F)F)C(=O)c6ccccc65)ccc43)sc1=O)c1ccccc12
InChIInChI=1S/C38H33F3N2O4S/c1-21-7-6-12-28-25-8-2-3-9-26(25)31(33(21)28)18-43-36(45)34(48-37(43)46)29-15-13-22-17-23(14-16-24(22)29)47-32-19-42(20-38(39,40)41)35(44)30-11-5-4-10-27(30)32/h2-6,8-12,14,16-17,21,29,31-32,45H,7,13,15,18-20H2,1H3
InChIKeyXOYKFWYIUFCWQF-UHFFFAOYSA-N
MW670.75 g/mol
LogP7.98
Rot. Bonds6

About 4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one

4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one (PubChem CID 91252853) has the molecular formula C38H33F3N2O4S and a molecular weight of 670.75 g/mol. Its IUPAC name is 4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one
PubChem CID91252853
Molecular FormulaC38H33F3N2O4S
Molecular Weight670.75 g/mol
Exact Mass670.21
IUPAC Name4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one
SMILESCC1CC=CC2=C1C(Cn1c(O)c(C3CCc4cc(OC5CN(CC(F)(F)F)C(=O)c6ccccc65)ccc43)sc1=O)c1ccccc12
InChIInChI=1S/C38H33F3N2O4S/c1-21-7-6-12-28-25-8-2-3-9-26(25)31(33(21)28)18-43-36(45)34(48-37(43)46)29-15-13-22-17-23(14-16-24(22)29)47-32-19-42(20-38(39,40)41)35(44)30-11-5-4-10-27(30)32/h2-6,8-12,14,16-17,21,29,31-32,45H,7,13,15,18-20H2,1H3
InChIKeyXOYKFWYIUFCWQF-UHFFFAOYSA-N
XLogP7.98
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.75
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one (CID 91252853) is 4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one is CC1CC=CC2=C1C(Cn1c(O)c(C3CCc4cc(OC5CN(CC(F)(F)F)C(=O)c6ccccc65)ccc43)sc1=O)c1ccccc12.
What is the InChIKey of 4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one?
The InChIKey is XOYKFWYIUFCWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N2O4S/c1-21-7-6-12-28-25-8-2-3-9-26(25)31(33(21)28)18-43-36(45)34(48-37(43)46)29-15-13-22-17-23(14-16-24(22)29)47-32-19-42(20-38(39,40)41)35(44)30-11-5-4-10-27(30)32/h2-6,8-12,14,16-17,21,29,31-32,45H,7,13,15,18-20H2,1H3.
What are the key properties of 4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one?
4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one has a molecular weight of 670.75 g/mol, XLogP of 7.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methyl]-5-[5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazol-2-one is sourced from PubChem (CID 91252853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).