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

C22H19NO3S2 — CID 108661381

IUPAC(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2sccc2C)cc1
InChIInChI=1S/C22H19NO3S2/c1-13-5-7-15(8-6-13)19(24)17-18(21-14(2)9-11-28-21)23(22(26)20(17)25)12-16-4-3-10-27-16/h3-11,18,24H,12H2,1-2H3/b19-17-
InChIKeyALWRLKSRJWUUHT-ZPHPHTNESA-N
MW409.53 g/mol
LogP5.05
Rot. Bonds4

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

(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108661381) has the molecular formula C22H19NO3S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108661381
Molecular FormulaC22H19NO3S2
Molecular Weight409.53 g/mol
Exact Mass409.08
IUPAC Name(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2sccc2C)cc1
InChIInChI=1S/C22H19NO3S2/c1-13-5-7-15(8-6-13)19(24)17-18(21-14(2)9-11-28-21)23(22(26)20(17)25)12-16-4-3-10-27-16/h3-11,18,24H,12H2,1-2H3/b19-17-
InChIKeyALWRLKSRJWUUHT-ZPHPHTNESA-N
XLogP5.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.05
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-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108661391
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610979
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023692
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108641829
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023671
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108661352
(4E)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023731
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108661362
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662043
(4E)-5-(2-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023717
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621815
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108663107

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108661381) is (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2sccc2C)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is ALWRLKSRJWUUHT-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H19NO3S2/c1-13-5-7-15(8-6-13)19(24)17-18(21-14(2)9-11-28-21)23(22(26)20(17)25)12-16-4-3-10-27-16/h3-11,18,24H,12H2,1-2H3/b19-17-.
What are the key properties of (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 409.53 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108661381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).