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

C19H13BrF2N2O3S — CID 46471972

IUPAC3-bromo-5-fluoro-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C19H13BrF2N2O3S/c20-13-7-12(8-14(21)10-13)17(25)23-5-6-24-18(26)16(28-19(24)27)9-11-3-1-2-4-15(11)22/h1-4,7-10H,5-6H2,(H,23,25)/b16-9-
InChIKeyLKVARBLROMTRFS-SXGWCWSVSA-N
MW467.29 g/mol
LogP4.19
Rot. Bonds5

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

3-bromo-5-fluoro-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (PubChem CID 46471972) has the molecular formula C19H13BrF2N2O3S and a molecular weight of 467.29 g/mol. Its IUPAC name is 3-bromo-5-fluoro-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-5-fluoro-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
PubChem CID46471972
Molecular FormulaC19H13BrF2N2O3S
Molecular Weight467.29 g/mol
Exact Mass465.98
IUPAC Name3-bromo-5-fluoro-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C19H13BrF2N2O3S/c20-13-7-12(8-14(21)10-13)17(25)23-5-6-24-18(26)16(28-19(24)27)9-11-3-1-2-4-15(11)22/h1-4,7-10H,5-6H2,(H,23,25)/b16-9-
InChIKeyLKVARBLROMTRFS-SXGWCWSVSA-N
XLogP4.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-bromo-5-fluoro-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The IUPAC name of 3-bromo-5-fluoro-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (CID 46471972) is 3-bromo-5-fluoro-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-5-fluoro-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The canonical SMILES for 3-bromo-5-fluoro-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-5-fluoro-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The InChIKey is LKVARBLROMTRFS-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H13BrF2N2O3S/c20-13-7-12(8-14(21)10-13)17(25)23-5-6-24-18(26)16(28-19(24)27)9-11-3-1-2-4-15(11)22/h1-4,7-10H,5-6H2,(H,23,25)/b16-9-.
What are the key properties of 3-bromo-5-fluoro-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
3-bromo-5-fluoro-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide has a molecular weight of 467.29 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 46471972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).