(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C21H17NO5S — CID 108652914

IUPAC(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2ccco2)cc1
InChIInChI=1S/C21H17NO5S/c1-26-14-8-6-13(7-9-14)19(23)17-18(16-5-2-10-27-16)22(21(25)20(17)24)12-15-4-3-11-28-15/h2-11,18,23H,12H2,1H3/b19-17-
InChIKeyPUKISPXHERKCOZ-ZPHPHTNESA-N
MW395.44 g/mol
LogP3.97
Rot. Bonds5

About (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108652914) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108652914
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2ccco2)cc1
InChIInChI=1S/C21H17NO5S/c1-26-14-8-6-13(7-9-14)19(23)17-18(16-5-2-10-27-16)22(21(25)20(17)24)12-15-4-3-11-28-15/h2-11,18,23H,12H2,1H3/b19-17-
InChIKeyPUKISPXHERKCOZ-ZPHPHTNESA-N
XLogP3.97
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4E)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023454
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108652901
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108652899
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023484
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575322
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023657
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108655858
(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-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108652923
(4E)-5-(2-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023604
(5R)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 30491572
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575350

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108652914) is (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2ccco2)cc1.
What is the InChIKey of (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is PUKISPXHERKCOZ-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H17NO5S/c1-26-14-8-6-13(7-9-14)19(23)17-18(16-5-2-10-27-16)22(21(25)20(17)24)12-15-4-3-11-28-15/h2-11,18,23H,12H2,1H3/b19-17-.
What are the key properties of (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 395.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108652914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).