(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C25H26FNO4S — CID 126026448

IUPAC(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESC=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1ccccc1F
InChIInChI=1S/C25H26FNO4S/c1-5-9-18-12-17(14-22-24(28)27(16(3)4)25(29)32-22)13-21(30-6-2)23(18)31-15-19-10-7-8-11-20(19)26/h5,7-8,10-14,16H,1,6,9,15H2,2-4H3/b22-14+
InChIKeyZJNRQMUDKKPFPU-HYARGMPZSA-N
MW455.55 g/mol
LogP5.98
Rot. Bonds9

About (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 126026448) has the molecular formula C25H26FNO4S and a molecular weight of 455.55 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID126026448
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Name(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESC=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1ccccc1F
InChIInChI=1S/C25H26FNO4S/c1-5-9-18-12-17(14-22-24(28)27(16(3)4)25(29)32-22)13-21(30-6-2)23(18)31-15-19-10-7-8-11-20(19)26/h5,7-8,10-14,16H,1,6,9,15H2,2-4H3/b22-14+
InChIKeyZJNRQMUDKKPFPU-HYARGMPZSA-N
XLogP5.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-[(2R)-butan-2-yl]-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126025164
(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126028237
(5E)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126027523
4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 4316366
2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126019345
(5E)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029398
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126024439
methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126078419
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
ethyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126027682
(5E)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126218813
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126023813

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 126026448) is (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1ccccc1F.
What is the InChIKey of (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is ZJNRQMUDKKPFPU-HYARGMPZSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-5-9-18-12-17(14-22-24(28)27(16(3)4)25(29)32-22)13-21(30-6-2)23(18)31-15-19-10-7-8-11-20(19)26/h5,7-8,10-14,16H,1,6,9,15H2,2-4H3/b22-14+.
What are the key properties of (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 455.55 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126026448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).