2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide

C19H11F5N2O3S — CID 2454440

IUPAC2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C19H11F5N2O3S/c20-10-3-1-9(2-4-10)7-13-18(28)26(19(29)30-13)6-5-25-17(27)11-8-12(21)15(23)16(24)14(11)22/h1-4,7-8H,5-6H2,(H,25,27)/b13-7-
InChIKeyAHUDRLFNCKDKCR-QPEQYQDCSA-N
MW442.37 g/mol
LogP3.85
Rot. Bonds5

About 2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide

2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (PubChem CID 2454440) has the molecular formula C19H11F5N2O3S and a molecular weight of 442.37 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
PubChem CID2454440
Molecular FormulaC19H11F5N2O3S
Molecular Weight442.37 g/mol
Exact Mass442.04
IUPAC Name2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C19H11F5N2O3S/c20-10-3-1-9(2-4-10)7-13-18(28)26(19(29)30-13)6-5-25-17(27)11-8-12(21)15(23)16(24)14(11)22/h1-4,7-8H,5-6H2,(H,25,27)/b13-7-
InChIKeyAHUDRLFNCKDKCR-QPEQYQDCSA-N
XLogP3.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The IUPAC name of 2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (CID 2454440) is 2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.
What is the SMILES notation for 2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The canonical SMILES for 2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The InChIKey is AHUDRLFNCKDKCR-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H11F5N2O3S/c20-10-3-1-9(2-4-10)7-13-18(28)26(19(29)30-13)6-5-25-17(27)11-8-12(21)15(23)16(24)14(11)22/h1-4,7-8H,5-6H2,(H,25,27)/b13-7-.
What are the key properties of 2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide has a molecular weight of 442.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 2454440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).