(5S)-5-(4-tert-butylphenyl)-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

C27H27N3O4S — CID 40841652

About (5S)-5-(4-tert-butylphenyl)-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

(5S)-5-(4-tert-butylphenyl)-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 40841652) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is (5S)-5-(4-tert-butylphenyl)-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: (5S)-5-(4-tert-butylphenyl)-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: 40841652
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: (5S)-5-(4-tert-butylphenyl)-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]2c2ccc(C(C)(C)C)cc2)s1
• InChI: InChI=1S/C27H27N3O4S/c1-14-12-18-13-17(8-11-20(18)34-14)23(31)21-22(16-6-9-19(10-7-16)27(3,4)5)30(25(33)24(21)32)26-29-28-15(2)35-26/h6-11,13-14,22,31H,12H2,1-5H3/t14-,22+/m1/s1
• InChIKey: METZFQQLTHMSLC-PEBXRYMYSA-N
• XLogP: 5.09
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	5.09
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 (5S)-5-(4-tert-butylphenyl)-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 (5S)-5-(4-tert-butylphenyl)-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 40841652) is (5S)-5-(4-tert-butylphenyl)-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 (5S)-5-(4-tert-butylphenyl)-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 (5S)-5-(4-tert-butylphenyl)-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]2c2ccc(C(C)(C)C)cc2)s1.

What is the InChIKey of (5S)-5-(4-tert-butylphenyl)-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 METZFQQLTHMSLC-PEBXRYMYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-14-12-18-13-17(8-11-20(18)34-14)23(31)21-22(16-6-9-19(10-7-16)27(3,4)5)30(25(33)24(21)32)26-29-28-15(2)35-26/h6-11,13-14,22,31H,12H2,1-5H3/t14-,22+/m1/s1.

What are the key properties of (5S)-5-(4-tert-butylphenyl)-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?

(5S)-5-(4-tert-butylphenyl)-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 489.60 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(4-tert-butylphenyl)-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 40841652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).