ethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

C21H18F3N3O4S — CID 135483410

IUPACethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)cc1
InChIInChI=1S/C21H18F3N3O4S/c1-2-31-19(30)12-6-8-14(9-7-12)25-17(28)11-16-18(29)27-20(32-16)26-15-5-3-4-13(10-15)21(22,23)24/h3-10,16H,2,11H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyMKULWHVFDSJFHZ-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.13
Rot. Bonds6

About ethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 135483410) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is ethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID135483410
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Nameethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)cc1
InChIInChI=1S/C21H18F3N3O4S/c1-2-31-19(30)12-6-8-14(9-7-12)25-17(28)11-16-18(29)27-20(32-16)26-15-5-3-4-13(10-15)21(22,23)24/h3-10,16H,2,11H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyMKULWHVFDSJFHZ-UHFFFAOYSA-N
XLogP4.13
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 135483410) is ethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is MKULWHVFDSJFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c1-2-31-19(30)12-6-8-14(9-7-12)25-17(28)11-16-18(29)27-20(32-16)26-15-5-3-4-13(10-15)21(22,23)24/h3-10,16H,2,11H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of ethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 465.45 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 135483410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).