(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C24H17FN2O3S2 — CID 6105041

IUPAC(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3cccs3)sc2c1
InChIInChI=1S/C24H17FN2O3S2/c1-2-13-5-10-16-18(12-13)32-24(26-16)27-20(17-4-3-11-31-17)19(22(29)23(27)30)21(28)14-6-8-15(25)9-7-14/h3-12,20,28H,2H2,1H3/b21-19+
InChIKeyRUOLEQPRRUPQSO-XUTLUUPISA-N
MW464.54 g/mol
LogP5.69
Rot. Bonds4

About (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 6105041) has the molecular formula C24H17FN2O3S2 and a molecular weight of 464.54 g/mol. Its IUPAC name is (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID6105041
Molecular FormulaC24H17FN2O3S2
Molecular Weight464.54 g/mol
Exact Mass464.07
IUPAC Name(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3cccs3)sc2c1
InChIInChI=1S/C24H17FN2O3S2/c1-2-13-5-10-16-18(12-13)32-24(26-16)27-20(17-4-3-11-31-17)19(22(29)23(27)30)21(28)14-6-8-15(25)9-7-14/h3-12,20,28H,2H2,1H3/b21-19+
InChIKeyRUOLEQPRRUPQSO-XUTLUUPISA-N
XLogP5.69
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.69
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-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-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

1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2936325
(5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 40879640
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722859
(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 6106440
(5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 40859259
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108723033
(4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98348012
(4E)-5-(3,4-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6078326
(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722582
1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3671774
1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3837053
(5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40859375

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 6105041) is (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3cccs3)sc2c1.
What is the InChIKey of (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is RUOLEQPRRUPQSO-XUTLUUPISA-N. The full InChI is InChI=1S/C24H17FN2O3S2/c1-2-13-5-10-16-18(12-13)32-24(26-16)27-20(17-4-3-11-31-17)19(22(29)23(27)30)21(28)14-6-8-15(25)9-7-14/h3-12,20,28H,2H2,1H3/b21-19+.
What are the key properties of (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 464.54 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 6105041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).