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

C21H17N3O4S2 — CID 42387325

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-thiophen-2-ylpyrrolidine-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-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 42387325) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 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-thiophen-2-ylpyrrolidine-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-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 42387325
• Molecular Formula: C21H17N3O4S2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.07
• 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-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1nnc(N2C(=O)C(=O)C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccs2)s1
• InChI: InChI=1S/C21H17N3O4S2/c1-10-8-13-9-12(5-6-14(13)28-10)18(25)16-17(15-4-3-7-29-15)24(20(27)19(16)26)21-23-22-11(2)30-21/h3-7,9-10,17,25H,8H2,1-2H3/t10-,17+/m1/s1
• InChIKey: RKVJEQHEWMVIEG-QGHHPUGFSA-N
• XLogP: 3.86
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-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-thiophen-2-ylpyrrolidine-2,3-dione (CID 42387325) 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-thiophen-2-ylpyrrolidine-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-thiophen-2-ylpyrrolidine-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-thiophen-2-ylpyrrolidine-2,3-dione is Cc1nnc(N2C(=O)C(=O)C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccs2)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-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is RKVJEQHEWMVIEG-QGHHPUGFSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c1-10-8-13-9-12(5-6-14(13)28-10)18(25)16-17(15-4-3-7-29-15)24(20(27)19(16)26)21-23-22-11(2)30-21/h3-7,9-10,17,25H,8H2,1-2H3/t10-,17+/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-thiophen-2-ylpyrrolidine-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-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 439.52 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 42387325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).