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

C26H18F2N2O4S — CID 98320571

IUPAC(4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1
InChIInChI=1S/C26H18F2N2O4S/c1-2-34-16-11-12-19-20(13-16)35-26(29-19)30-22(17-5-3-4-6-18(17)28)21(24(32)25(30)33)23(31)14-7-9-15(27)10-8-14/h3-13,22,31H,2H2,1H3/b23-21+/t22-/m1/s1
InChIKeyCUFHYTPQZACZDA-HOGKFDNTSA-N
MW492.50 g/mol
LogP5.60
Rot. Bonds5

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

(4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 98320571) has the molecular formula C26H18F2N2O4S and a molecular weight of 492.50 g/mol. Its IUPAC name is (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID98320571
Molecular FormulaC26H18F2N2O4S
Molecular Weight492.50 g/mol
Exact Mass492.10
IUPAC Name(4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1
InChIInChI=1S/C26H18F2N2O4S/c1-2-34-16-11-12-19-20(13-16)35-26(29-19)30-22(17-5-3-4-6-18(17)28)21(24(32)25(30)33)23(31)14-7-9-15(27)10-8-14/h3-13,22,31H,2H2,1H3/b23-21+/t22-/m1/s1
InChIKeyCUFHYTPQZACZDA-HOGKFDNTSA-N
XLogP5.60
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.60
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

(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 6074526
(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 6313536
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 5253823
1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5208858
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6118155
1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3455123
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 3424873
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6307909
5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3494939
(4E,5S)-5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98386984
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 98387341
5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3417314

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 98320571) is (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1.
What is the InChIKey of (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is CUFHYTPQZACZDA-HOGKFDNTSA-N. The full InChI is InChI=1S/C26H18F2N2O4S/c1-2-34-16-11-12-19-20(13-16)35-26(29-19)30-22(17-5-3-4-6-18(17)28)21(24(32)25(30)33)23(31)14-7-9-15(27)10-8-14/h3-13,22,31H,2H2,1H3/b23-21+/t22-/m1/s1.
What are the key properties of (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 492.50 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98320571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).