N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C21H19FN2O4S — CID 1252851

IUPACN-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCCOc1cc(/C=C2/SC(NC(C)=O)=NC2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O4S/c1-3-27-18-10-15(11-19-20(26)24-21(29-19)23-13(2)25)6-9-17(18)28-12-14-4-7-16(22)8-5-14/h4-11H,3,12H2,1-2H3,(H,23,24,25,26)/b19-11+
InChIKeyJXBXRFOYKQDCPV-YBFXNURJSA-N
MW414.46 g/mol
LogP3.91
Rot. Bonds6

About N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 1252851) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID1252851
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC NameN-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCCOc1cc(/C=C2/SC(NC(C)=O)=NC2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O4S/c1-3-27-18-10-15(11-19-20(26)24-21(29-19)23-13(2)25)6-9-17(18)28-12-14-4-7-16(22)8-5-14/h4-11H,3,12H2,1-2H3,(H,23,24,25,26)/b19-11+
InChIKeyJXBXRFOYKQDCPV-YBFXNURJSA-N
XLogP3.91
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 1252851) is N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is CCOc1cc(/C=C2/SC(NC(C)=O)=NC2=O)ccc1OCc1ccc(F)cc1.
What is the InChIKey of N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is JXBXRFOYKQDCPV-YBFXNURJSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-3-27-18-10-15(11-19-20(26)24-21(29-19)23-13(2)25)6-9-17(18)28-12-14-4-7-16(22)8-5-14/h4-11H,3,12H2,1-2H3,(H,23,24,25,26)/b19-11+.
What are the key properties of N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 414.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 1252851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).