5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide

C20H17F3N2O5S — CID 156614158

IUPAC5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)c(O)c1
InChIInChI=1S/C20H17F3N2O5S/c1-30-15-5-3-10(8-16-18(28)25-19(29)31-16)6-12(15)17(27)24-9-11-2-4-13(14(26)7-11)20(21,22)23/h2-7,16,26H,8-9H2,1H3,(H,24,27)(H,25,28,29)
InChIKeyVUNZTCGRZFJOHV-UHFFFAOYSA-N
MW454.43 g/mol
LogP3.24
Rot. Bonds6

About 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide

5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide (PubChem CID 156614158) has the molecular formula C20H17F3N2O5S and a molecular weight of 454.43 g/mol. Its IUPAC name is 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide
PubChem CID156614158
Molecular FormulaC20H17F3N2O5S
Molecular Weight454.43 g/mol
Exact Mass454.08
IUPAC Name5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)c(O)c1
InChIInChI=1S/C20H17F3N2O5S/c1-30-15-5-3-10(8-16-18(28)25-19(29)31-16)6-12(15)17(27)24-9-11-2-4-13(14(26)7-11)20(21,22)23/h2-7,16,26H,8-9H2,1H3,(H,24,27)(H,25,28,29)
InChIKeyVUNZTCGRZFJOHV-UHFFFAOYSA-N
XLogP3.24
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide
CID 15487783
5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 15871344
N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxyphenyl]methyl]-2-methoxy-4-(trifluoromethyl)benzamide
CID 20777453
5-chloro-N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-2-oxoethyl]-2-methoxybenzamide
CID 22418133
5-(2,4-dioxo-1,3-thiazolidin-5-yl)-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 15426631
5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide
CID 22418104
sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate
CID 23710452
N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxyphenyl]methyl]-2,6-dimethoxypyridine-3-carboxamide
CID 20777451
5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 58596453
2-methoxy-5-[[[2-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 45384591
2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 11992263
5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3061687

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide (CID 156614158) is 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide is COc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)c(O)c1.
What is the InChIKey of 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide?
The InChIKey is VUNZTCGRZFJOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O5S/c1-30-15-5-3-10(8-16-18(28)25-19(29)31-16)6-12(15)17(27)24-9-11-2-4-13(14(26)7-11)20(21,22)23/h2-7,16,26H,8-9H2,1H3,(H,24,27)(H,25,28,29).
What are the key properties of 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide?
5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide has a molecular weight of 454.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 156614158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).