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

C18H15FN2O4S — CID 16644002

IUPACethyl 3-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC2SC(=O)N(c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C18H15FN2O4S/c1-2-25-17(23)11-4-3-5-13(10-11)20-15-16(22)21(18(24)26-15)14-8-6-12(19)7-9-14/h3-10,15,20H,2H2,1H3
InChIKeySONZDLLZYDQNPY-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.64
Rot. Bonds5

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

ethyl 3-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate (PubChem CID 16644002) has the molecular formula C18H15FN2O4S and a molecular weight of 374.39 g/mol. Its IUPAC name is ethyl 3-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
PubChem CID16644002
Molecular FormulaC18H15FN2O4S
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC Nameethyl 3-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC2SC(=O)N(c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C18H15FN2O4S/c1-2-25-17(23)11-4-3-5-13(10-11)20-15-16(22)21(18(24)26-15)14-8-6-12(19)7-9-14/h3-10,15,20H,2H2,1H3
InChIKeySONZDLLZYDQNPY-UHFFFAOYSA-N
XLogP3.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate (CID 16644002) is ethyl 3-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate is CCOC(=O)c1cccc(NC2SC(=O)N(c3ccc(F)cc3)C2=O)c1.
What is the InChIKey of ethyl 3-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The InChIKey is SONZDLLZYDQNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O4S/c1-2-25-17(23)11-4-3-5-13(10-11)20-15-16(22)21(18(24)26-15)14-8-6-12(19)7-9-14/h3-10,15,20H,2H2,1H3.
What are the key properties of ethyl 3-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
ethyl 3-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate has a molecular weight of 374.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate is sourced from PubChem (CID 16644002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).