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

C25H16BrFN2O4S — CID 6061459

IUPAC(4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C25H16BrFN2O4S/c1-33-17-10-11-18-19(12-17)34-25(28-18)29-21(13-2-6-15(26)7-3-13)20(23(31)24(29)32)22(30)14-4-8-16(27)9-5-14/h2-12,21,30H,1H3/b22-20+
InChIKeyWVYJHNJDLOUMPO-LSDHQDQOSA-N
MW539.38 g/mol
LogP5.83
Rot. Bonds4

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

(4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6061459) has the molecular formula C25H16BrFN2O4S and a molecular weight of 539.38 g/mol. Its IUPAC name is (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID6061459
Molecular FormulaC25H16BrFN2O4S
Molecular Weight539.38 g/mol
Exact Mass538.00
IUPAC Name(4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C25H16BrFN2O4S/c1-33-17-10-11-18-19(12-17)34-25(28-18)29-21(13-2-6-15(26)7-3-13)20(23(31)24(29)32)22(30)14-4-8-16(27)9-5-14/h2-12,21,30H,1H3/b22-20+
InChIKeyWVYJHNJDLOUMPO-LSDHQDQOSA-N
XLogP5.83
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.38
LogP ≤ 55.83
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

(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 94481013
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40994201
5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3494939
(4E,5R)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98318216
(5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 94482921
(4E)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6067736
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40893567
(4E,5R)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98378974
5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3386276
(5S)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 94480973
(4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98348012
5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3437954

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6061459) is (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3ccc(Br)cc3)sc2c1.
What is the InChIKey of (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is WVYJHNJDLOUMPO-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H16BrFN2O4S/c1-33-17-10-11-18-19(12-17)34-25(28-18)29-21(13-2-6-15(26)7-3-13)20(23(31)24(29)32)22(30)14-4-8-16(27)9-5-14/h2-12,21,30H,1H3/b22-20+.
What are the key properties of (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
(4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 539.38 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6061459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).