[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate

C24H18F3NO5S2 — CID 71100636

IUPAC[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate
SMILESO=C1CC(=O)C(Cc2ccc(OCC(OC(=O)c3cscn3)c3cccc(C(F)(F)F)c3)cc2)S1
InChIInChI=1S/C24H18F3NO5S2/c25-24(26,27)16-3-1-2-15(9-16)20(33-23(31)18-12-34-13-28-18)11-32-17-6-4-14(5-7-17)8-21-19(29)10-22(30)35-21/h1-7,9,12-13,20-21H,8,10-11H2
InChIKeyQDVOOAYEJFQXFB-UHFFFAOYSA-N
MW521.54 g/mol
LogP5.28
Rot. Bonds8

About [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate

[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate (PubChem CID 71100636) has the molecular formula C24H18F3NO5S2 and a molecular weight of 521.54 g/mol. Its IUPAC name is [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate
PubChem CID71100636
Molecular FormulaC24H18F3NO5S2
Molecular Weight521.54 g/mol
Exact Mass521.06
IUPAC Name[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate
SMILESO=C1CC(=O)C(Cc2ccc(OCC(OC(=O)c3cscn3)c3cccc(C(F)(F)F)c3)cc2)S1
InChIInChI=1S/C24H18F3NO5S2/c25-24(26,27)16-3-1-2-15(9-16)20(33-23(31)18-12-34-13-28-18)11-32-17-6-4-14(5-7-17)8-21-19(29)10-22(30)35-21/h1-7,9,12-13,20-21H,8,10-11H2
InChIKeyQDVOOAYEJFQXFB-UHFFFAOYSA-N
XLogP5.28
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate (CID 71100636) is [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate is O=C1CC(=O)C(Cc2ccc(OCC(OC(=O)c3cscn3)c3cccc(C(F)(F)F)c3)cc2)S1.
What is the InChIKey of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate?
The InChIKey is QDVOOAYEJFQXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO5S2/c25-24(26,27)16-3-1-2-15(9-16)20(33-23(31)18-12-34-13-28-18)11-32-17-6-4-14(5-7-17)8-21-19(29)10-22(30)35-21/h1-7,9,12-13,20-21H,8,10-11H2.
What are the key properties of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate?
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate has a molecular weight of 521.54 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71100636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).