(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C26H18ClFN2O4S — CID 6118744

IUPAC(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C26H18ClFN2O4S/c1-2-34-18-10-5-14(6-11-18)22-21(23(31)15-3-8-17(28)9-4-15)24(32)25(33)30(22)26-29-19-12-7-16(27)13-20(19)35-26/h3-13,22,31H,2H2,1H3/b23-21+
InChIKeyHRCIWBNXVCNMDD-XTQSDGFTSA-N
MW508.96 g/mol
LogP6.11
Rot. Bonds5

About (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 6118744) has the molecular formula C26H18ClFN2O4S and a molecular weight of 508.96 g/mol. Its IUPAC name is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID6118744
Molecular FormulaC26H18ClFN2O4S
Molecular Weight508.96 g/mol
Exact Mass508.07
IUPAC Name(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C26H18ClFN2O4S/c1-2-34-18-10-5-14(6-11-18)22-21(23(31)15-3-8-17(28)9-4-15)24(32)25(33)30(22)26-29-19-12-7-16(27)13-20(19)35-26/h3-13,22,31H,2H2,1H3/b23-21+
InChIKeyHRCIWBNXVCNMDD-XTQSDGFTSA-N
XLogP6.11
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 56.11
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'}

Analyze (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-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,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 98387341
(4E,5S)-5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98386984
(5S)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40893723
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
CID 6119648
(4E)-5-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6119589
(4E)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6067736
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6119641
5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3713449
(5R)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40982812
5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3484105
(5S)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 94480973
5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3494939

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 6118744) is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is HRCIWBNXVCNMDD-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H18ClFN2O4S/c1-2-34-18-10-5-14(6-11-18)22-21(23(31)15-3-8-17(28)9-4-15)24(32)25(33)30(22)26-29-19-12-7-16(27)13-20(19)35-26/h3-13,22,31H,2H2,1H3/b23-21+.
What are the key properties of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 508.96 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6118744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).