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

C22H22FN3O4S — CID 3591450

IUPACethyl 4-[[2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1
InChIInChI=1S/C22H22FN3O4S/c1-3-26-20(28)18(31-22(26)25-17-11-7-15(23)8-12-17)13-19(27)24-16-9-5-14(6-10-16)21(29)30-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,24,27)/b25-22-
InChIKeyXVMJJJAQXBETHR-LVWGJNHUSA-N
MW443.50 g/mol
LogP3.98
Rot. Bonds7

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

ethyl 4-[[2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 3591450) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is ethyl 4-[[2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID3591450
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Nameethyl 4-[[2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1
InChIInChI=1S/C22H22FN3O4S/c1-3-26-20(28)18(31-22(26)25-17-11-7-15(23)8-12-17)13-19(27)24-16-9-5-14(6-10-16)21(29)30-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,24,27)/b25-22-
InChIKeyXVMJJJAQXBETHR-LVWGJNHUSA-N
XLogP3.98
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
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-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 3591450) is ethyl 4-[[2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is XVMJJJAQXBETHR-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-3-26-20(28)18(31-22(26)25-17-11-7-15(23)8-12-17)13-19(27)24-16-9-5-14(6-10-16)21(29)30-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,24,27)/b25-22-.
What are the key properties of ethyl 4-[[2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 443.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3591450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).