(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C20H21NO4S — CID 108662732

IUPAC(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1sccc1C
InChIInChI=1S/C20H21NO4S/c1-13-9-12-26-19(13)16-15(17(22)14-7-4-3-5-8-14)18(23)20(24)21(16)10-6-11-25-2/h3-5,7-9,12,16,22H,6,10-11H2,1-2H3/b17-15-
InChIKeyIUDDCVSLGOXGLA-ICFOKQHNSA-N
MW371.46 g/mol
LogP3.51
Rot. Bonds6

About (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108662732) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108662732
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1sccc1C
InChIInChI=1S/C20H21NO4S/c1-13-9-12-26-19(13)16-15(17(22)14-7-4-3-5-8-14)18(23)20(24)21(16)10-6-11-25-2/h3-5,7-9,12,16,22H,6,10-11H2,1-2H3/b17-15-
InChIKeyIUDDCVSLGOXGLA-ICFOKQHNSA-N
XLogP3.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662773
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662904
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662733
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661470
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108610876
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661455
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108610901
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108661570
5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 569387
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614580
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108663107
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662833

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108662732) is (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1sccc1C.
What is the InChIKey of (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is IUDDCVSLGOXGLA-ICFOKQHNSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-13-9-12-26-19(13)16-15(17(22)14-7-4-3-5-8-14)18(23)20(24)21(16)10-6-11-25-2/h3-5,7-9,12,16,22H,6,10-11H2,1-2H3/b17-15-.
What are the key properties of (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 371.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).