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

C24H18FN3O4S — CID 145494745

IUPAC(4E)-1-(6-amino-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(N)cc4s3)C2c2ccccc2F)c(C)o1
InChIInChI=1S/C24H18FN3O4S/c1-11-9-15(12(2)32-11)21(29)19-20(14-5-3-4-6-16(14)25)28(23(31)22(19)30)24-27-17-8-7-13(26)10-18(17)33-24/h3-10,20,29H,26H2,1-2H3/b21-19+
InChIKeyDQZZABCXNUVVHM-XUTLUUPISA-N
MW463.49 g/mol
LogP4.85
Rot. Bonds3

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

(4E)-1-(6-amino-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 145494745) has the molecular formula C24H18FN3O4S and a molecular weight of 463.49 g/mol. Its IUPAC name is (4E)-1-(6-amino-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(6-amino-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID145494745
Molecular FormulaC24H18FN3O4S
Molecular Weight463.49 g/mol
Exact Mass463.10
IUPAC Name(4E)-1-(6-amino-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(N)cc4s3)C2c2ccccc2F)c(C)o1
InChIInChI=1S/C24H18FN3O4S/c1-11-9-15(12(2)32-11)21(29)19-20(14-5-3-4-6-16(14)25)28(23(31)22(19)30)24-27-17-8-7-13(26)10-18(17)33-24/h3-10,20,29H,26H2,1-2H3/b21-19+
InChIKeyDQZZABCXNUVVHM-XUTLUUPISA-N
XLogP4.85
TPSA109.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98316820
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 6124447
(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 58286074
5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3447031
1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3455123
(4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 58285966
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98386416
(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 6313536
5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3719203
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6319638
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6118155
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 41077277

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(6-amino-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(6-amino-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 145494745) is (4E)-1-(6-amino-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(6-amino-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(6-amino-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(N)cc4s3)C2c2ccccc2F)c(C)o1.
What is the InChIKey of (4E)-1-(6-amino-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is DQZZABCXNUVVHM-XUTLUUPISA-N. The full InChI is InChI=1S/C24H18FN3O4S/c1-11-9-15(12(2)32-11)21(29)19-20(14-5-3-4-6-16(14)25)28(23(31)22(19)30)24-27-17-8-7-13(26)10-18(17)33-24/h3-10,20,29H,26H2,1-2H3/b21-19+.
What are the key properties of (4E)-1-(6-amino-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-1-(6-amino-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 463.49 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(6-amino-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 145494745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).