(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C25H29N3O4S — CID 126239361

IUPAC(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C25H29N3O4S/c1-5-28-24(29)23(33-25(28)26-18-8-10-19(30-2)11-9-18)15-17-14-22(32-4)20(16-21(17)31-3)27-12-6-7-13-27/h8-11,14-16H,5-7,12-13H2,1-4H3/b23-15+,26-25-
InChIKeyRKZDEAQNQRUMIM-HUOZHCEOSA-N
MW467.59 g/mol
LogP4.94
Rot. Bonds7

About (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126239361) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID126239361
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C25H29N3O4S/c1-5-28-24(29)23(33-25(28)26-18-8-10-19(30-2)11-9-18)15-17-14-22(32-4)20(16-21(17)31-3)27-12-6-7-13-27/h8-11,14-16H,5-7,12-13H2,1-4H3/b23-15+,26-25-
InChIKeyRKZDEAQNQRUMIM-HUOZHCEOSA-N
XLogP4.94
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 11839287
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126237247
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 6552858
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236270
5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 1233200
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 126245777
(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1227944
(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 11839275
5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1227994
tert-butyl 2-[5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4236455
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126252417
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126237948

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126239361) is (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N\c1ccc(OC)cc1.
What is the InChIKey of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is RKZDEAQNQRUMIM-HUOZHCEOSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-5-28-24(29)23(33-25(28)26-18-8-10-19(30-2)11-9-18)15-17-14-22(32-4)20(16-21(17)31-3)27-12-6-7-13-27/h8-11,14-16H,5-7,12-13H2,1-4H3/b23-15+,26-25-.
What are the key properties of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 467.59 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126239361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).