benzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate

C21H19F3N2O5S — CID 3835721

IUPACbenzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate
SMILESO=C(CN1C(=O)CSC1c1cccc(OC(F)(F)F)c1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C21H19F3N2O5S/c22-21(23,24)31-16-8-4-7-15(9-16)20-26(18(28)13-32-20)11-17(27)25-10-19(29)30-12-14-5-2-1-3-6-14/h1-9,20H,10-13H2,(H,25,27)
InChIKeyUKFAZOGTVTXHGX-UHFFFAOYSA-N
MW468.45 g/mol
LogP3.02
Rot. Bonds8

About benzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate

benzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate (PubChem CID 3835721) has the molecular formula C21H19F3N2O5S and a molecular weight of 468.45 g/mol. Its IUPAC name is benzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate
PubChem CID3835721
Molecular FormulaC21H19F3N2O5S
Molecular Weight468.45 g/mol
Exact Mass468.10
IUPAC Namebenzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate
SMILESO=C(CN1C(=O)CSC1c1cccc(OC(F)(F)F)c1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C21H19F3N2O5S/c22-21(23,24)31-16-8-4-7-15(9-16)20-26(18(28)13-32-20)11-17(27)25-10-19(29)30-12-14-5-2-1-3-6-14/h1-9,20H,10-13H2,(H,25,27)
InChIKeyUKFAZOGTVTXHGX-UHFFFAOYSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[[2-[2-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate
CID 3850087
benzyl 2-[[2-[2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate
CID 4987875
benzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate
CID 3321472
2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetamide
CID 87994774
3-ethyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 3304214
3-(2,2,2-trifluoroethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 3688527
3-[(4-fluorophenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 3749516
3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 21103369
3-[[4-(dimethylamino)phenyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 3860254
N-[(4-fluorophenyl)methyl]-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 42814453
3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 21103355
N-(3,5-difluorophenyl)-2-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide
CID 11302478

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate (CID 3835721) is benzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate is O=C(CN1C(=O)CSC1c1cccc(OC(F)(F)F)c1)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
The InChIKey is UKFAZOGTVTXHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O5S/c22-21(23,24)31-16-8-4-7-15(9-16)20-26(18(28)13-32-20)11-17(27)25-10-19(29)30-12-14-5-2-1-3-6-14/h1-9,20H,10-13H2,(H,25,27).
What are the key properties of benzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
benzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate has a molecular weight of 468.45 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate is sourced from PubChem (CID 3835721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).