4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one

C24H21F3N2O4S — CID 58565941

IUPAC4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one
SMILESC=C1NC(=O)SC1[C@@H]1CCOc2cc(OC3CN(CC(F)(F)F)C(=O)c4ccccc43)ccc21
InChIInChI=1S/C24H21F3N2O4S/c1-13-21(34-23(31)28-13)17-8-9-32-19-10-14(6-7-16(17)19)33-20-11-29(12-24(25,26)27)22(30)18-5-3-2-4-15(18)20/h2-7,10,17,20-21H,1,8-9,11-12H2,(H,28,31)/t17-,20?,21?/m1/s1
InChIKeyCXJVXCMSGAXGOB-MDMXATFFSA-N
MW490.50 g/mol
LogP5.03
Rot. Bonds4

About 4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one

4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one (PubChem CID 58565941) has the molecular formula C24H21F3N2O4S and a molecular weight of 490.50 g/mol. Its IUPAC name is 4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one
PubChem CID58565941
Molecular FormulaC24H21F3N2O4S
Molecular Weight490.50 g/mol
Exact Mass490.12
IUPAC Name4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one
SMILESC=C1NC(=O)SC1[C@@H]1CCOc2cc(OC3CN(CC(F)(F)F)C(=O)c4ccccc43)ccc21
InChIInChI=1S/C24H21F3N2O4S/c1-13-21(34-23(31)28-13)17-8-9-32-19-10-14(6-7-16(17)19)33-20-11-29(12-24(25,26)27)22(30)18-5-3-2-4-15(18)20/h2-7,10,17,20-21H,1,8-9,11-12H2,(H,28,31)/t17-,20?,21?/m1/s1
InChIKeyCXJVXCMSGAXGOB-MDMXATFFSA-N
XLogP5.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one?
The IUPAC name of 4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one (CID 58565941) is 4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one?
The canonical SMILES for 4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one is C=C1NC(=O)SC1[C@@H]1CCOc2cc(OC3CN(CC(F)(F)F)C(=O)c4ccccc43)ccc21.
What is the InChIKey of 4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one?
The InChIKey is CXJVXCMSGAXGOB-MDMXATFFSA-N. The full InChI is InChI=1S/C24H21F3N2O4S/c1-13-21(34-23(31)28-13)17-8-9-32-19-10-14(6-7-16(17)19)33-20-11-29(12-24(25,26)27)22(30)18-5-3-2-4-15(18)20/h2-7,10,17,20-21H,1,8-9,11-12H2,(H,28,31)/t17-,20?,21?/m1/s1.
What are the key properties of 4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one?
4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one has a molecular weight of 490.50 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-5-[(4R)-7-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 58565941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).