5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C20H19F3N2O4S — CID 58596453

IUPAC5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(CC2SC(=O)NC2=O)cc1OCNCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N2O4S/c1-28-15-7-4-13(9-17-18(26)25-19(27)30-17)8-16(15)29-11-24-10-12-2-5-14(6-3-12)20(21,22)23/h2-8,17,24H,9-11H2,1H3,(H,25,26,27)
InChIKeyBIPYUNMSCLJOAP-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.73
Rot. Bonds8

About 5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 58596453) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is 5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID58596453
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Name5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(CC2SC(=O)NC2=O)cc1OCNCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N2O4S/c1-28-15-7-4-13(9-17-18(26)25-19(27)30-17)8-16(15)29-11-24-10-12-2-5-14(6-3-12)20(21,22)23/h2-8,17,24H,9-11H2,1H3,(H,25,26,27)
InChIKeyBIPYUNMSCLJOAP-UHFFFAOYSA-N
XLogP3.73
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

5-[[4-methoxy-3-[3-(methylamino)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 58870347
N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxyphenyl]methyl]-2-methoxy-4-(trifluoromethyl)benzamide
CID 20777453
5-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139710435
5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 15871344
5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide
CID 156614158
N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide
CID 15487783
N-(2,4-dichlorophenyl)-2-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxyphenyl]acetamide
CID 20777438
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 42895174
2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052353
sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate
CID 23710452
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate
CID 88928818
5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 13103774

Frequently Asked Questions

What is the IUPAC name of 5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 58596453) is 5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(CC2SC(=O)NC2=O)cc1OCNCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BIPYUNMSCLJOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c1-28-15-7-4-13(9-17-18(26)25-19(27)30-17)8-16(15)29-11-24-10-12-2-5-14(6-3-12)20(21,22)23/h2-8,17,24H,9-11H2,1H3,(H,25,26,27).
What are the key properties of 5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 440.44 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58596453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).