(4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C23H18BrNO5S — CID 108671640

IUPAC(4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3cccc(Br)c3)C2c2cccs2)c1
InChIInChI=1S/C23H18BrNO5S/c1-29-15-8-9-17(30-2)16(12-15)21(26)19-20(18-7-4-10-31-18)25(23(28)22(19)27)14-6-3-5-13(24)11-14/h3-12,20,26H,1-2H3/b21-19-
InChIKeyQXTNDVAHJNNKNQ-VZCXRCSSSA-N
MW500.37 g/mol
LogP5.15
Rot. Bonds5

About (4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108671640) has the molecular formula C23H18BrNO5S and a molecular weight of 500.37 g/mol. Its IUPAC name is (4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108671640
Molecular FormulaC23H18BrNO5S
Molecular Weight500.37 g/mol
Exact Mass499.01
IUPAC Name(4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3cccc(Br)c3)C2c2cccs2)c1
InChIInChI=1S/C23H18BrNO5S/c1-29-15-8-9-17(30-2)16(12-15)21(26)19-20(18-7-4-10-31-18)25(23(28)22(19)27)14-6-3-5-13(24)11-14/h3-12,20,26H,1-2H3/b21-19-
InChIKeyQXTNDVAHJNNKNQ-VZCXRCSSSA-N
XLogP5.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.37
LogP ≤ 55.15
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

(4Z)-1-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587686
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-bromophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671703
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622387
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622597
(4Z)-1-(3-chlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587783
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623006
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587764
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622289
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624275
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622939
(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622625
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622044

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108671640) is (4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3cccc(Br)c3)C2c2cccs2)c1.
What is the InChIKey of (4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is QXTNDVAHJNNKNQ-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H18BrNO5S/c1-29-15-8-9-17(30-2)16(12-15)21(26)19-20(18-7-4-10-31-18)25(23(28)22(19)27)14-6-3-5-13(24)11-14/h3-12,20,26H,1-2H3/b21-19-.
What are the key properties of (4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 500.37 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108671640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).