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

C20H16FNO5S — CID 6309044

IUPACmethyl 2-[(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2cccc(F)c2)C1=O
InChIInChI=1S/C20H16FNO5S/c1-26-18(23)11-22-19(24)17(28-20(22)25)10-14-6-2-3-8-16(14)27-12-13-5-4-7-15(21)9-13/h2-10H,11-12H2,1H3/b17-10+
InChIKeyQGHHWMFOUYPWKL-LICLKQGHSA-N
MW401.42 g/mol
LogP3.61
Rot. Bonds6

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

methyl 2-[(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 6309044) has the molecular formula C20H16FNO5S and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID6309044
Molecular FormulaC20H16FNO5S
Molecular Weight401.42 g/mol
Exact Mass401.07
IUPAC Namemethyl 2-[(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2cccc(F)c2)C1=O
InChIInChI=1S/C20H16FNO5S/c1-26-18(23)11-22-19(24)17(28-20(22)25)10-14-6-2-3-8-16(14)27-12-13-5-4-7-15(21)9-13/h2-10H,11-12H2,1H3/b17-10+
InChIKeyQGHHWMFOUYPWKL-LICLKQGHSA-N
XLogP3.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 6309044) is methyl 2-[(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2cccc(F)c2)C1=O.
What is the InChIKey of methyl 2-[(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is QGHHWMFOUYPWKL-LICLKQGHSA-N. The full InChI is InChI=1S/C20H16FNO5S/c1-26-18(23)11-22-19(24)17(28-20(22)25)10-14-6-2-3-8-16(14)27-12-13-5-4-7-15(21)9-13/h2-10H,11-12H2,1H3/b17-10+.
What are the key properties of methyl 2-[(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 401.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 6309044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).