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

C21H18FNO5S — CID 126102789

IUPACmethyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O
InChIInChI=1S/C21H18FNO5S/c1-13(20(25)27-2)23-19(24)18(29-21(23)26)11-14-6-5-8-16(10-14)28-12-15-7-3-4-9-17(15)22/h3-11,13H,12H2,1-2H3/b18-11+/t13-/m1/s1
InChIKeyDIFWKOSZMLBFQO-VBEHJTROSA-N
MW415.44 g/mol
LogP4.00
Rot. Bonds6

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

methyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126102789) has the molecular formula C21H18FNO5S and a molecular weight of 415.44 g/mol. Its IUPAC name is methyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126102789
Molecular FormulaC21H18FNO5S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Namemethyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O
InChIInChI=1S/C21H18FNO5S/c1-13(20(25)27-2)23-19(24)18(29-21(23)26)11-14-6-5-8-16(10-14)28-12-15-7-3-4-9-17(15)22/h3-11,13H,12H2,1-2H3/b18-11+/t13-/m1/s1
InChIKeyDIFWKOSZMLBFQO-VBEHJTROSA-N
XLogP4.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.00
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-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017368
methyl 2-[5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2937840
N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126359385
2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126379100
methyl (2S)-2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126072502
2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126280955
(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126209972
(5Z)-2-amino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 1252746
methyl (2R)-2-[(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126100986
ethyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017685
N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126184261
(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126024766

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126102789) is methyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O.
What is the InChIKey of methyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is DIFWKOSZMLBFQO-VBEHJTROSA-N. The full InChI is InChI=1S/C21H18FNO5S/c1-13(20(25)27-2)23-19(24)18(29-21(23)26)11-14-6-5-8-16(10-14)28-12-15-7-3-4-9-17(15)22/h3-11,13H,12H2,1-2H3/b18-11+/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 415.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126102789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).