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

C23H18BrN3O4S — CID 98339354

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

(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98339354) has the molecular formula C23H18BrN3O4S and a molecular weight of 512.39 g/mol. Its IUPAC name is (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 98339354
• Molecular Formula: C23H18BrN3O4S
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.02
• IUPAC Name: (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(Br)c2)s1
• InChI: InChI=1S/C23H18BrN3O4S/c1-11-8-15-9-14(6-7-17(15)31-11)20(28)18-19(13-4-3-5-16(24)10-13)27(22(30)21(18)29)23-26-25-12(2)32-23/h3-7,9-11,19,28H,8H2,1-2H3/b20-18+/t11-,19-/m1/s1
• InChIKey: AIDJJXUMZQCOKR-MPQPQKAGSA-N
• XLogP: 4.56
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,5R)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 98339354) is (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(Br)c2)s1.

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

The InChIKey is AIDJJXUMZQCOKR-MPQPQKAGSA-N. The full InChI is InChI=1S/C23H18BrN3O4S/c1-11-8-15-9-14(6-7-17(15)31-11)20(28)18-19(13-4-3-5-16(24)10-13)27(22(30)21(18)29)23-26-25-12(2)32-23/h3-7,9-11,19,28H,8H2,1-2H3/b20-18+/t11-,19-/m1/s1.

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

(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 512.39 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98339354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).