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

C26H20F3NO6S — CID 46911143

IUPAC[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate
SMILESO=C1NC(=O)C(Cc2ccc(OC[C@@H](OC(=O)c3ccccc3)c3ccc(OC(F)(F)F)cc3)cc2)S1
InChIInChI=1S/C26H20F3NO6S/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)/t21-,22?/m1/s1
InChIKeyYIVZAPUMGXOILX-ZMFCMNQTSA-N
MW531.51 g/mol
LogP5.46
Rot. Bonds9

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

[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate (PubChem CID 46911143) has the molecular formula C26H20F3NO6S and a molecular weight of 531.51 g/mol. Its IUPAC name is [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate.

Molecular Properties

Compound Name[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate
PubChem CID46911143
Molecular FormulaC26H20F3NO6S
Molecular Weight531.51 g/mol
Exact Mass531.10
IUPAC Name[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate
SMILESO=C1NC(=O)C(Cc2ccc(OC[C@@H](OC(=O)c3ccccc3)c3ccc(OC(F)(F)F)cc3)cc2)S1
InChIInChI=1S/C26H20F3NO6S/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)/t21-,22?/m1/s1
InChIKeyYIVZAPUMGXOILX-ZMFCMNQTSA-N
XLogP5.46
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate?
The IUPAC name of [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate (CID 46911143) is [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate.
What is the SMILES notation for [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate?
The canonical SMILES for [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate is O=C1NC(=O)C(Cc2ccc(OC[C@@H](OC(=O)c3ccccc3)c3ccc(OC(F)(F)F)cc3)cc2)S1.
What is the InChIKey of [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate?
The InChIKey is YIVZAPUMGXOILX-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H20F3NO6S/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)/t21-,22?/m1/s1.
What are the key properties of [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate?
[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate has a molecular weight of 531.51 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate is sourced from PubChem (CID 46911143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).