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

C24H23FN2O4S — CID 126083202

IUPACN-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESC=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1ccc(F)cc1
InChIInChI=1S/C24H23FN2O4S/c1-4-6-18-11-17(13-21-23(29)27-24(32-21)26-15(3)28)12-20(30-5-2)22(18)31-14-16-7-9-19(25)10-8-16/h4,7-13H,1,5-6,14H2,2-3H3,(H,26,27,28,29)/b21-13+
InChIKeyCMLYEYZNSYIXDZ-FYJGNVAPSA-N
MW454.52 g/mol
LogP4.64
Rot. Bonds8

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

N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 126083202) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID126083202
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC NameN-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESC=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1ccc(F)cc1
InChIInChI=1S/C24H23FN2O4S/c1-4-6-18-11-17(13-21-23(29)27-24(32-21)26-15(3)28)12-20(30-5-2)22(18)31-14-16-7-9-19(25)10-8-16/h4,7-13H,1,5-6,14H2,2-3H3,(H,26,27,28,29)/b21-13+
InChIKeyCMLYEYZNSYIXDZ-FYJGNVAPSA-N
XLogP4.64
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.64
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1326514
N-[(5E)-5-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126087472
N-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6279024
N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126032322
N-[(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126090300
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
N-[(5Z)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2175250
N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126030512
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126020310
5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5040206
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2261435
N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6371594

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 126083202) is N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is CMLYEYZNSYIXDZ-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-4-6-18-11-17(13-21-23(29)27-24(32-21)26-15(3)28)12-20(30-5-2)22(18)31-14-16-7-9-19(25)10-8-16/h4,7-13H,1,5-6,14H2,2-3H3,(H,26,27,28,29)/b21-13+.
What are the key properties of N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 454.52 g/mol, XLogP of 4.64, 8 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]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 126083202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).