1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C25H16Br2N2O3S — CID 4660189

IUPAC1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(Br)cc4s3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H16Br2N2O3S/c1-13-2-4-15(5-3-13)22(30)20-21(14-6-8-16(26)9-7-14)29(24(32)23(20)31)25-28-18-11-10-17(27)12-19(18)33-25/h2-12,21,30H,1H3
InChIKeyAPGDBIZAZADHIX-UHFFFAOYSA-N
MW584.29 g/mol
LogP6.76
Rot. Bonds3

About 1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4660189) has the molecular formula C25H16Br2N2O3S and a molecular weight of 584.29 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID4660189
Molecular FormulaC25H16Br2N2O3S
Molecular Weight584.29 g/mol
Exact Mass581.92
IUPAC Name1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(Br)cc4s3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H16Br2N2O3S/c1-13-2-4-15(5-3-13)22(30)20-21(14-6-8-16(26)9-7-14)29(24(32)23(20)31)25-28-18-11-10-17(27)12-19(18)33-25/h2-12,21,30H,1H3
InChIKeyAPGDBIZAZADHIX-UHFFFAOYSA-N
XLogP6.76
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.29
LogP ≤ 56.76
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

(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 94481013
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98318975
(4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98375394
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3508787
4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 3894437
(5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 94482921
(4E,5R)-1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98379133
1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3837053
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 27308312
(5R)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40995469
(4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98166714
(4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98347249

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 4660189) is 1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(Br)cc4s3)C2c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is APGDBIZAZADHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Br2N2O3S/c1-13-2-4-15(5-3-13)22(30)20-21(14-6-8-16(26)9-7-14)29(24(32)23(20)31)25-28-18-11-10-17(27)12-19(18)33-25/h2-12,21,30H,1H3.
What are the key properties of 1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 584.29 g/mol, XLogP of 6.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4660189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).