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

C26H19BrN2O4S — CID 98324078

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

(4E,5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98324078) has the molecular formula C26H19BrN2O4S and a molecular weight of 535.42 g/mol. Its IUPAC name is (4E,5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 98324078
• Molecular Formula: C26H19BrN2O4S
• Molecular Weight: 535.42 g/mol
• Exact Mass: 534.02
• IUPAC Name: (4E,5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(Br)c2)cc1
• InChI: InChI=1S/C26H19BrN2O4S/c1-14-6-11-19-20(12-14)34-26(28-19)29-22(16-4-3-5-17(27)13-16)21(24(31)25(29)32)23(30)15-7-9-18(33-2)10-8-15/h3-13,22,30H,1-2H3/b23-21+/t22-/m0/s1
• InChIKey: MWFGSGPXLUIKNB-MOBKVPTQSA-N
• XLogP: 6.00
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.42
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 98324078) is (4E,5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(Br)c2)cc1.

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

The InChIKey is MWFGSGPXLUIKNB-MOBKVPTQSA-N. The full InChI is InChI=1S/C26H19BrN2O4S/c1-14-6-11-19-20(12-14)34-26(28-19)29-22(16-4-3-5-17(27)13-16)21(24(31)25(29)32)23(30)15-7-9-18(33-2)10-8-15/h3-13,22,30H,1-2H3/b23-21+/t22-/m0/s1.

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

(4E,5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 535.42 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98324078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).