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

C21H18FNO5S — CID 6505004

IUPACethyl 2-[(5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2F)C1=O
InChIInChI=1S/C21H18FNO5S/c1-2-27-19(24)12-23-20(25)18(29-21(23)26)11-14-7-4-6-10-17(14)28-13-15-8-3-5-9-16(15)22/h3-11H,2,12-13H2,1H3/b18-11-
InChIKeySASMWWIOCOGPCW-WQRHYEAKSA-N
MW415.44 g/mol
LogP4.00
Rot. Bonds7

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

ethyl 2-[(5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 6505004) has the molecular formula C21H18FNO5S and a molecular weight of 415.44 g/mol. Its IUPAC name is ethyl 2-[(5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID6505004
Molecular FormulaC21H18FNO5S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Nameethyl 2-[(5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2F)C1=O
InChIInChI=1S/C21H18FNO5S/c1-2-27-19(24)12-23-20(25)18(29-21(23)26)11-14-7-4-6-10-17(14)28-13-15-8-3-5-9-16(15)22/h3-11H,2,12-13H2,1H3/b18-11-
InChIKeySASMWWIOCOGPCW-WQRHYEAKSA-N
XLogP4.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 6505004) is ethyl 2-[(5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2F)C1=O.
What is the InChIKey of ethyl 2-[(5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is SASMWWIOCOGPCW-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H18FNO5S/c1-2-27-19(24)12-23-20(25)18(29-21(23)26)11-14-7-4-6-10-17(14)28-13-15-8-3-5-9-16(15)22/h3-11H,2,12-13H2,1H3/b18-11-.
What are the key properties of ethyl 2-[(5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 415.44 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 6505004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).