[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride

C26H21ClF3NO6S — CID 53354230

About [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride

[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride (PubChem CID 53354230) has the molecular formula C26H21ClF3NO6S and a molecular weight of 567.97 g/mol. Its IUPAC name is [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride.

Molecular Properties

• Compound Name: [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride
• PubChem CID: 53354230
• Molecular Formula: C26H21ClF3NO6S
• Molecular Weight: 567.97 g/mol
• Exact Mass: 567.07
• IUPAC Name: [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride
• SMILES: Cl.O=C1NC(=O)C(Cc2ccc(OC[C@H](OC(=O)c3ccccc3)c3ccc(OC(F)(F)F)cc3)cc2)S1
• InChI: InChI=1S/C26H20F3NO6S.ClH/c27-26(28,29)36-20-12-8-17(9-13-20)21(35-24(32)18-4-2-1-3-5-18)15-34-19-10-6-16(7-11-19)14-22-23(31)30-25(33)37-22;/h1-13,21-22H,14-15H2,(H,30,31,33);1H/t21-,22?;/m0./s1
• InChIKey: FUWLRLWYDOOLDK-GYFCLUQUSA-N
• XLogP: 5.88
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.97
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride?

The IUPAC name of [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride (CID 53354230) is [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride.

What is the SMILES notation for [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride?

The canonical SMILES for [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride is Cl.O=C1NC(=O)C(Cc2ccc(OC[C@H](OC(=O)c3ccccc3)c3ccc(OC(F)(F)F)cc3)cc2)S1.

What is the InChIKey of [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride?

The InChIKey is FUWLRLWYDOOLDK-GYFCLUQUSA-N. The full InChI is InChI=1S/C26H20F3NO6S.ClH/c27-26(28,29)36-20-12-8-17(9-13-20)21(35-24(32)18-4-2-1-3-5-18)15-34-19-10-6-16(7-11-19)14-22-23(31)30-25(33)37-22;/h1-13,21-22H,14-15H2,(H,30,31,33);1H/t21-,22?;/m0./s1.

What are the key properties of [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride?

[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride has a molecular weight of 567.97 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride is sourced from PubChem (CID 53354230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).