(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C24H19N3O4S — CID 108588691

IUPAC(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccs2)cc1C
InChIInChI=1S/C24H19N3O4S/c1-13-12-14(9-10-17(13)31-2)21(28)19-20(18-8-5-11-32-18)27(23(30)22(19)29)24-25-15-6-3-4-7-16(15)26-24/h3-12,20,28H,1-2H3,(H,25,26)/b21-19+
InChIKeyYNEYJARYAISORC-XUTLUUPISA-N
MW445.50 g/mol
LogP4.57
Rot. Bonds4

About (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108588691) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108588691
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccs2)cc1C
InChIInChI=1S/C24H19N3O4S/c1-13-12-14(9-10-17(13)31-2)21(28)19-20(18-8-5-11-32-18)27(23(30)22(19)29)24-25-15-6-3-4-7-16(15)26-24/h3-12,20,28H,1-2H3,(H,25,26)/b21-19+
InChIKeyYNEYJARYAISORC-XUTLUUPISA-N
XLogP4.57
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
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'}

Analyze (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588649
(4E)-1-(1H-benzimidazol-2-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588661
(4E)-1-(1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588640
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722955
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587038
4-[(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108671774
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108641055
(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609873
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585185
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623136
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623717
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6995314

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108588691) is (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccs2)cc1C.
What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is YNEYJARYAISORC-XUTLUUPISA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-13-12-14(9-10-17(13)31-2)21(28)19-20(18-8-5-11-32-18)27(23(30)22(19)29)24-25-15-6-3-4-7-16(15)26-24/h3-12,20,28H,1-2H3,(H,25,26)/b21-19+.
What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 445.50 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108588691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).