(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one

C20H17FN2O4S — CID 126245777

IUPAC(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O4S/c1-3-23-19(24)18(28-20(23)22-14-6-4-13(21)5-7-14)9-12-8-16-17(27-11-26-16)10-15(12)25-2/h4-10H,3,11H2,1-2H3/b18-9+,22-20-
InChIKeyHNZDGDFUIMTRSD-PPSMZDETSA-N
MW400.43 g/mol
LogP4.19
Rot. Bonds4

About (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126245777) has the molecular formula C20H17FN2O4S and a molecular weight of 400.43 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID126245777
Molecular FormulaC20H17FN2O4S
Molecular Weight400.43 g/mol
Exact Mass400.09
IUPAC Name(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O4S/c1-3-23-19(24)18(28-20(23)22-14-6-4-13(21)5-7-14)9-12-8-16-17(27-11-26-16)10-15(12)25-2/h4-10H,3,11H2,1-2H3/b18-9+,22-20-
InChIKeyHNZDGDFUIMTRSD-PPSMZDETSA-N
XLogP4.19
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126112037
(5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126113976
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
CID 126111607
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126237948
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3729370
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 126100241
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 126058889
(5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 9485955
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126245675
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126239361
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126243533
(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126254940

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one (CID 126245777) is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is HNZDGDFUIMTRSD-PPSMZDETSA-N. The full InChI is InChI=1S/C20H17FN2O4S/c1-3-23-19(24)18(28-20(23)22-14-6-4-13(21)5-7-14)9-12-8-16-17(27-11-26-16)10-15(12)25-2/h4-10H,3,11H2,1-2H3/b18-9+,22-20-.
What are the key properties of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 400.43 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126245777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).