ethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C22H20FNO5S — CID 2924949

IUPACethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)SC(=Cc2ccc(OCc3cccc(F)c3)cc2)C1=O
InChIInChI=1S/C22H20FNO5S/c1-3-28-21(26)14(2)24-20(25)19(30-22(24)27)12-15-7-9-18(10-8-15)29-13-16-5-4-6-17(23)11-16/h4-12,14H,3,13H2,1-2H3
InChIKeyHKURMGCKKRBEBK-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.39
Rot. Bonds7

About ethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2924949) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID2924949
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Nameethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)SC(=Cc2ccc(OCc3cccc(F)c3)cc2)C1=O
InChIInChI=1S/C22H20FNO5S/c1-3-28-21(26)14(2)24-20(25)19(30-22(24)27)12-15-7-9-18(10-8-15)29-13-16-5-4-6-17(23)11-16/h4-12,14H,3,13H2,1-2H3
InChIKeyHKURMGCKKRBEBK-UHFFFAOYSA-N
XLogP4.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126019381
ethyl (2S)-2-[(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126024474
ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017339
methyl (2S)-2-[(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126105218
N,N-diethyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126222803
propan-2-yl 2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126103210
methyl (2S)-2-[(5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126075817
N-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126220368
methyl (2S)-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126076270
methyl (2R)-2-[(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126100986
methyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126081725
methyl (2R)-2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126078365

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 2924949) is ethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)C(C)N1C(=O)SC(=Cc2ccc(OCc3cccc(F)c3)cc2)C1=O.
What is the InChIKey of ethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is HKURMGCKKRBEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-3-28-21(26)14(2)24-20(25)19(30-22(24)27)12-15-7-9-18(10-8-15)29-13-16-5-4-6-17(23)11-16/h4-12,14H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 429.47 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 2924949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).