(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C24H15F2N3O3S — CID 108714716

IUPAC(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc3c(F)cc(F)cc3s2)c1
InChIInChI=1S/C24H15F2N3O3S/c1-12-3-2-4-14(9-12)20-18(21(30)13-5-7-27-8-6-13)22(31)23(32)29(20)24-28-19-16(26)10-15(25)11-17(19)33-24/h2-11,20,30H,1H3/b21-18+
InChIKeyWTBPMTZFANRRIK-DYTRJAOYSA-N
MW463.47 g/mol
LogP4.90
Rot. Bonds3

About (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108714716) has the molecular formula C24H15F2N3O3S and a molecular weight of 463.47 g/mol. Its IUPAC name is (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108714716
Molecular FormulaC24H15F2N3O3S
Molecular Weight463.47 g/mol
Exact Mass463.08
IUPAC Name(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc3c(F)cc(F)cc3s2)c1
InChIInChI=1S/C24H15F2N3O3S/c1-12-3-2-4-14(9-12)20-18(21(30)13-5-7-27-8-6-13)22(31)23(32)29(20)24-28-19-16(26)10-15(25)11-17(19)33-24/h2-11,20,30H,1H3/b21-18+
InChIKeyWTBPMTZFANRRIK-DYTRJAOYSA-N
XLogP4.90
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.90
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-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)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)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714715
(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714676
(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714745
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714678
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714731
1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108714734
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4736618
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3523003
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 4540974
(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714860
(4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714627
(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98387157

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108714716) is (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc3c(F)cc(F)cc3s2)c1.
What is the InChIKey of (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is WTBPMTZFANRRIK-DYTRJAOYSA-N. The full InChI is InChI=1S/C24H15F2N3O3S/c1-12-3-2-4-14(9-12)20-18(21(30)13-5-7-27-8-6-13)22(31)23(32)29(20)24-28-19-16(26)10-15(25)11-17(19)33-24/h2-11,20,30H,1H3/b21-18+.
What are the key properties of (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 463.47 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108714716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).