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

C26H18BrFN2O4S — CID 3494939

IUPAC5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(F)cc4)C3c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C26H18BrFN2O4S/c1-2-34-18-11-12-19-20(13-18)35-26(29-19)30-22(14-3-7-16(27)8-4-14)21(24(32)25(30)33)23(31)15-5-9-17(28)10-6-15/h3-13,22,31H,2H2,1H3
InChIKeyJLNDGDZSZCFNMI-UHFFFAOYSA-N
MW553.41 g/mol
LogP6.22
Rot. Bonds5

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

5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 3494939) has the molecular formula C26H18BrFN2O4S and a molecular weight of 553.41 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID3494939
Molecular FormulaC26H18BrFN2O4S
Molecular Weight553.41 g/mol
Exact Mass552.02
IUPAC Name5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(F)cc4)C3c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C26H18BrFN2O4S/c1-2-34-18-11-12-19-20(13-18)35-26(29-19)30-22(14-3-7-16(27)8-4-14)21(24(32)25(30)33)23(31)15-5-9-17(28)10-6-15/h3-13,22,31H,2H2,1H3
InChIKeyJLNDGDZSZCFNMI-UHFFFAOYSA-N
XLogP6.22
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.41
LogP ≤ 56.22
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

(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-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3386276
(4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98375394
(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
(4E)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6067736
(4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6061459
(5S)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40893723
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3421374
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6118744
(5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 94482921
5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3713449

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 3494939) is 5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(F)cc4)C3c3ccc(Br)cc3)sc2c1.
What is the InChIKey of 5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is JLNDGDZSZCFNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrFN2O4S/c1-2-34-18-11-12-19-20(13-18)35-26(29-19)30-22(14-3-7-16(27)8-4-14)21(24(32)25(30)33)23(31)15-5-9-17(28)10-6-15/h3-13,22,31H,2H2,1H3.
What are the key properties of 5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 553.41 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3494939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).