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

C24H13BrF2N2O3S — CID 94482921

IUPAC(5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Br)cc2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C24H13BrF2N2O3S/c25-14-5-1-12(2-6-14)20-19(21(30)13-3-7-15(26)8-4-13)22(31)23(32)29(20)24-28-17-10-9-16(27)11-18(17)33-24/h1-11,20,30H/t20-/m1/s1
InChIKeyIDSJQPIFTYDBNX-HXUWFJFHSA-N
MW527.35 g/mol
LogP5.96
Rot. Bonds3

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

(5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 94482921) has the molecular formula C24H13BrF2N2O3S and a molecular weight of 527.35 g/mol. Its IUPAC name is (5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID94482921
Molecular FormulaC24H13BrF2N2O3S
Molecular Weight527.35 g/mol
Exact Mass525.98
IUPAC Name(5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Br)cc2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C24H13BrF2N2O3S/c25-14-5-1-12(2-6-14)20-19(21(30)13-3-7-15(26)8-4-13)22(31)23(32)29(20)24-28-17-10-9-16(27)11-18(17)33-24/h1-11,20,30H/t20-/m1/s1
InChIKeyIDSJQPIFTYDBNX-HXUWFJFHSA-N
XLogP5.96
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.35
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3515290
(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-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 94480973
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3508787
(4E,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98314467
5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3494939
(5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 40893715
(4E,5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98378698
methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3695633
(5S)-5-(4-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 40898047
1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 4660189
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3427616

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 94482921) is (5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Br)cc2)C1=C(O)c1ccc(F)cc1.
What is the InChIKey of (5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is IDSJQPIFTYDBNX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H13BrF2N2O3S/c25-14-5-1-12(2-6-14)20-19(21(30)13-3-7-15(26)8-4-13)22(31)23(32)29(20)24-28-17-10-9-16(27)11-18(17)33-24/h1-11,20,30H/t20-/m1/s1.
What are the key properties of (5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 527.35 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 94482921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).