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

C32H28FN3O5S2 — CID 98379967

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

(4E,5R)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98379967) has the molecular formula C32H28FN3O5S2 and a molecular weight of 617.72 g/mol. Its IUPAC name is (4E,5R)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98379967
• Molecular Formula: C32H28FN3O5S2
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.15
• IUPAC Name: (4E,5R)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1
• InChI: InChI=1S/C32H28FN3O5S2/c1-3-13-40-24-6-4-5-20(16-24)27-26(28(37)21-9-12-25-22(15-21)14-18(2)41-25)29(38)30(39)36(27)31-34-35-32(43-31)42-17-19-7-10-23(33)11-8-19/h4-12,15-16,18,27,37H,3,13-14,17H2,1-2H3/b28-26+/t18-,27-/m1/s1
• InChIKey: BBQMRYCDWAPUOX-ROBPHKHBSA-N
• XLogP: 6.71
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	6.71
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': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4E,5R)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 98379967) is (4E,5R)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1.

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

The InChIKey is BBQMRYCDWAPUOX-ROBPHKHBSA-N. The full InChI is InChI=1S/C32H28FN3O5S2/c1-3-13-40-24-6-4-5-20(16-24)27-26(28(37)21-9-12-25-22(15-21)14-18(2)41-25)29(38)30(39)36(27)31-34-35-32(43-31)42-17-19-7-10-23(33)11-8-19/h4-12,15-16,18,27,37H,3,13-14,17H2,1-2H3/b28-26+/t18-,27-/m1/s1.

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

(4E,5R)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 617.72 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98379967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).