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

C23H22FN3O4S — CID 3577902

IUPACethyl 4-[[2-[2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1ccccc1F
InChIInChI=1S/C23H22FN3O4S/c1-3-13-27-21(29)19(32-23(27)26-18-8-6-5-7-17(18)24)14-20(28)25-16-11-9-15(10-12-16)22(30)31-4-2/h3,5-12,19H,1,4,13-14H2,2H3,(H,25,28)/b26-23-
InChIKeyAGFCOUZEZJWBOL-RWEWTDSWSA-N
MW455.51 g/mol
LogP4.15
Rot. Bonds8

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

ethyl 4-[[2-[2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 3577902) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID3577902
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Nameethyl 4-[[2-[2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1ccccc1F
InChIInChI=1S/C23H22FN3O4S/c1-3-13-27-21(29)19(32-23(27)26-18-8-6-5-7-17(18)24)14-20(28)25-16-11-9-15(10-12-16)22(30)31-4-2/h3,5-12,19H,1,4,13-14H2,2H3,(H,25,28)/b26-23-
InChIKeyAGFCOUZEZJWBOL-RWEWTDSWSA-N
XLogP4.15
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 3577902) is ethyl 4-[[2-[2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is C=CCN1C(=O)C(CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1ccccc1F.
What is the InChIKey of ethyl 4-[[2-[2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is AGFCOUZEZJWBOL-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-3-13-27-21(29)19(32-23(27)26-18-8-6-5-7-17(18)24)14-20(28)25-16-11-9-15(10-12-16)22(30)31-4-2/h3,5-12,19H,1,4,13-14H2,2H3,(H,25,28)/b26-23-.
What are the key properties of ethyl 4-[[2-[2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 455.51 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3577902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).