(4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C26H19BrN2O3S — CID 98347249

About (4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98347249) has the molecular formula C26H19BrN2O3S and a molecular weight of 519.42 g/mol. Its IUPAC name is (4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98347249
• Molecular Formula: C26H19BrN2O3S
• Molecular Weight: 519.42 g/mol
• Exact Mass: 518.03
• IUPAC Name: (4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(Br)cc3)sc2c1
• InChI: InChI=1S/C26H19BrN2O3S/c1-2-15-8-13-19-20(14-15)33-26(28-19)29-22(16-9-11-18(27)12-10-16)21(24(31)25(29)32)23(30)17-6-4-3-5-7-17/h3-14,22,30H,2H2,1H3/b23-21+/t22-/m0/s1
• InChIKey: ZFULHIDTPGZWOL-MOBKVPTQSA-N
• XLogP: 6.25
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 98347249) is (4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(Br)cc3)sc2c1.

What is the InChIKey of (4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is ZFULHIDTPGZWOL-MOBKVPTQSA-N. The full InChI is InChI=1S/C26H19BrN2O3S/c1-2-15-8-13-19-20(14-15)33-26(28-19)29-22(16-9-11-18(27)12-10-16)21(24(31)25(29)32)23(30)17-6-4-3-5-7-17/h3-14,22,30H,2H2,1H3/b23-21+/t22-/m0/s1.

What are the key properties of (4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

(4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 519.42 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98347249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).