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

C23H18N4O6S — CID 40841592

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

(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 40841592) has the molecular formula C23H18N4O6S and a molecular weight of 478.49 g/mol. Its IUPAC name is (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 40841592
• Molecular Formula: C23H18N4O6S
• Molecular Weight: 478.49 g/mol
• Exact Mass: 478.09
• IUPAC Name: (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1nnc(N2C(=O)C(=O)C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc([N+](=O)[O-])c2)s1
• InChI: InChI=1S/C23H18N4O6S/c1-11-8-15-9-14(6-7-17(15)33-11)20(28)18-19(13-4-3-5-16(10-13)27(31)32)26(22(30)21(18)29)23-25-24-12(2)34-23/h3-7,9-11,19,28H,8H2,1-2H3/t11-,19-/m1/s1
• InChIKey: DQRVATADLUQTKG-NSPYISDASA-N
• XLogP: 3.70
• TPSA: 135.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.49
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 40841592) is (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

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

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

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

The InChIKey is DQRVATADLUQTKG-NSPYISDASA-N. The full InChI is InChI=1S/C23H18N4O6S/c1-11-8-15-9-14(6-7-17(15)33-11)20(28)18-19(13-4-3-5-16(10-13)27(31)32)26(22(30)21(18)29)23-25-24-12(2)34-23/h3-7,9-11,19,28H,8H2,1-2H3/t11-,19-/m1/s1.

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

(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 478.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40841592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).