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

C21H20FN3O3S — CID 3399742

IUPAC3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESCN(C)c1cccc(C(=O)NCCN2C(=O)SC(=Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C21H20FN3O3S/c1-24(2)17-5-3-4-15(13-17)19(26)23-10-11-25-20(27)18(29-21(25)28)12-14-6-8-16(22)9-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,23,26)
InChIKeyVEDSEDBSXZSGMR-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.36
Rot. Bonds6

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

3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (PubChem CID 3399742) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
PubChem CID3399742
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESCN(C)c1cccc(C(=O)NCCN2C(=O)SC(=Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C21H20FN3O3S/c1-24(2)17-5-3-4-15(13-17)19(26)23-10-11-25-20(27)18(29-21(25)28)12-14-6-8-16(22)9-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,23,26)
InChIKeyVEDSEDBSXZSGMR-UHFFFAOYSA-N
XLogP3.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 3923975
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]naphthalene-2-carboxamide
CID 18273175
ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate
CID 26693004
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55765112
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
2-(3-fluorophenyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 8502731
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide
CID 4185163
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 4208369
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide
CID 6520208
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide
CID 2122246
3-methoxy-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7921251

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The IUPAC name of 3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (CID 3399742) is 3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The canonical SMILES for 3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is CN(C)c1cccc(C(=O)NCCN2C(=O)SC(=Cc3ccc(F)cc3)C2=O)c1.
What is the InChIKey of 3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The InChIKey is VEDSEDBSXZSGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-24(2)17-5-3-4-15(13-17)19(26)23-10-11-25-20(27)18(29-21(25)28)12-14-6-8-16(22)9-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,23,26).
What are the key properties of 3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide has a molecular weight of 413.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 3399742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).