(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C20H14ClNO4S — CID 108652901

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccs2)C(c2ccco2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClNO4S/c21-13-7-5-12(6-8-13)18(23)16-17(15-4-1-9-26-15)22(20(25)19(16)24)11-14-3-2-10-27-14/h1-10,17,23H,11H2/b18-16-
InChIKeyWIFVNTUBHHJVGO-VLGSPTGOSA-N
MW399.86 g/mol
LogP4.62
Rot. Bonds4

About (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108652901) has the molecular formula C20H14ClNO4S and a molecular weight of 399.86 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108652901
Molecular FormulaC20H14ClNO4S
Molecular Weight399.86 g/mol
Exact Mass399.03
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccs2)C(c2ccco2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClNO4S/c21-13-7-5-12(6-8-13)18(23)16-17(15-4-1-9-26-15)22(20(25)19(16)24)11-14-3-2-10-27-14/h1-10,17,23H,11H2/b18-16-
InChIKeyWIFVNTUBHHJVGO-VLGSPTGOSA-N
XLogP4.62
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108652899
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108652914
(4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599800
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023692
(4E)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023454
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608286
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646861
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108652879
(4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108652929
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108652923
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023657
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108652857

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108652901) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccs2)C(c2ccco2)/C1=C(/O)c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is WIFVNTUBHHJVGO-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H14ClNO4S/c21-13-7-5-12(6-8-13)18(23)16-17(15-4-1-9-26-15)22(20(25)19(16)24)11-14-3-2-10-27-14/h1-10,17,23H,11H2/b18-16-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 399.86 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108652901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).