(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C24H22FN3O2S — CID 126233918

IUPAC(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(O)cc3)c2C)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C24H22FN3O2S/c1-4-27-23(30)22(31-24(27)26-19-7-5-18(25)6-8-19)14-17-13-15(2)28(16(17)3)20-9-11-21(29)12-10-20/h5-14,29H,4H2,1-3H3/b22-14+,26-24-
InChIKeyVTAJZGILIQFKQT-DDOPLPCHSA-N
MW435.52 g/mol
LogP5.56
Rot. Bonds4

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

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126233918) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID126233918
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(O)cc3)c2C)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C24H22FN3O2S/c1-4-27-23(30)22(31-24(27)26-19-7-5-18(25)6-8-19)14-17-13-15(2)28(16(17)3)20-9-11-21(29)12-10-20/h5-14,29H,4H2,1-3H3/b22-14+,26-24-
InChIKeyVTAJZGILIQFKQT-DDOPLPCHSA-N
XLogP5.56
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-ethyl-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126230906
methyl 4-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126242722
(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126241542
(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126253497
(5E)-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126254503
(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126248287
(5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126244398
(5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126245817
(5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126227374
(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126254602
(5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126234843
methyl 3-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 126247381

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 126233918) is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(O)cc3)c2C)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is VTAJZGILIQFKQT-DDOPLPCHSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-4-27-23(30)22(31-24(27)26-19-7-5-18(25)6-8-19)14-17-13-15(2)28(16(17)3)20-9-11-21(29)12-10-20/h5-14,29H,4H2,1-3H3/b22-14+,26-24-.
What are the key properties of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 435.52 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126233918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).