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

C28H21BrN2O4S — CID 6222316

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

(4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6222316) has the molecular formula C28H21BrN2O4S and a molecular weight of 561.46 g/mol. Its IUPAC name is (4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6222316
• Molecular Formula: C28H21BrN2O4S
• Molecular Weight: 561.46 g/mol
• Exact Mass: 560.04
• IUPAC Name: (4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)CC(C)O5)C3c3cccc(Br)c3)sc2c1
• InChI: InChI=1S/C28H21BrN2O4S/c1-14-6-8-20-22(10-14)36-28(30-20)31-24(16-4-3-5-19(29)13-16)23(26(33)27(31)34)25(32)17-7-9-21-18(12-17)11-15(2)35-21/h3-10,12-13,15,24,32H,11H2,1-2H3/b25-23+
• InChIKey: OTCXKTNBYVXJDY-WJTDDFOZSA-N
• XLogP: 6.32
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.46
LogP ≤ 5	6.32
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)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6222316) is (4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)CC(C)O5)C3c3cccc(Br)c3)sc2c1.

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

The InChIKey is OTCXKTNBYVXJDY-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H21BrN2O4S/c1-14-6-8-20-22(10-14)36-28(30-20)31-24(16-4-3-5-19(29)13-16)23(26(33)27(31)34)25(32)17-7-9-21-18(12-17)11-15(2)35-21/h3-10,12-13,15,24,32H,11H2,1-2H3/b25-23+.

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

(4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 561.46 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6222316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).