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

C27H24FN3O4S — CID 3661514

IUPACethyl 4-[[2-[3-benzyl-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(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C27H24FN3O4S/c1-2-35-26(34)19-8-12-21(13-9-19)29-24(32)16-23-25(33)31(17-18-6-4-3-5-7-18)27(36-23)30-22-14-10-20(28)11-15-22/h3-15,23H,2,16-17H2,1H3,(H,29,32)/b30-27-
InChIKeyZAGOWGQONIWMQF-IKPAITLHSA-N
MW505.57 g/mol
LogP5.16
Rot. Bonds8

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

ethyl 4-[[2-[3-benzyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 3661514) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is ethyl 4-[[2-[3-benzyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-benzyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID3661514
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC Nameethyl 4-[[2-[3-benzyl-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(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C27H24FN3O4S/c1-2-35-26(34)19-8-12-21(13-9-19)29-24(32)16-23-25(33)31(17-18-6-4-3-5-7-18)27(36-23)30-22-14-10-20(28)11-15-22/h3-15,23H,2,16-17H2,1H3,(H,29,32)/b30-27-
InChIKeyZAGOWGQONIWMQF-IKPAITLHSA-N
XLogP5.16
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.16
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-benzyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-benzyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 3661514) is ethyl 4-[[2-[3-benzyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-benzyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-benzyl-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(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[3-benzyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is ZAGOWGQONIWMQF-IKPAITLHSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-2-35-26(34)19-8-12-21(13-9-19)29-24(32)16-23-25(33)31(17-18-6-4-3-5-7-18)27(36-23)30-22-14-10-20(28)11-15-22/h3-15,23H,2,16-17H2,1H3,(H,29,32)/b30-27-.
What are the key properties of ethyl 4-[[2-[3-benzyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-benzyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 505.57 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-benzyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3661514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).