N-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C20H16ClFN2O4S — CID 4007476

IUPACN-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCOc1cc(C=C2SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C20H16ClFN2O4S/c1-11(25)23-20-24-19(26)17(29-20)9-13-7-15(21)18(16(8-13)27-2)28-10-12-4-3-5-14(22)6-12/h3-9H,10H2,1-2H3,(H,23,24,25,26)
InChIKeyXWMZUBFJXUDDHJ-UHFFFAOYSA-N
MW434.88 g/mol
LogP4.17
Rot. Bonds5

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

N-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 4007476) has the molecular formula C20H16ClFN2O4S and a molecular weight of 434.88 g/mol. Its IUPAC name is N-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID4007476
Molecular FormulaC20H16ClFN2O4S
Molecular Weight434.88 g/mol
Exact Mass434.05
IUPAC NameN-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCOc1cc(C=C2SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C20H16ClFN2O4S/c1-11(25)23-20-24-19(26)17(29-20)9-13-7-15(21)18(16(8-13)27-2)28-10-12-4-3-5-14(22)6-12/h3-9H,10H2,1-2H3,(H,23,24,25,26)
InChIKeyXWMZUBFJXUDDHJ-UHFFFAOYSA-N
XLogP4.17
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.17
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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Related Compounds

N-[5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 3424747
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-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126090300
N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6371594
N-[5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1253742
N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 46496882
3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 882398
N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126091632
N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126031375
(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126244687
N-[(5Z)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2175250
N-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2175386

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 4007476) is N-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is COc1cc(C=C2SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1cccc(F)c1.
What is the InChIKey of N-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is XWMZUBFJXUDDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O4S/c1-11(25)23-20-24-19(26)17(29-20)9-13-7-15(21)18(16(8-13)27-2)28-10-12-4-3-5-14(22)6-12/h3-9H,10H2,1-2H3,(H,23,24,25,26).
What are the key properties of N-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 434.88 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 4007476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).