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

C36H27Cl2N3O5S2 — CID 99680096

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

(4E,5R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 99680096) has the molecular formula C36H27Cl2N3O5S2 and a molecular weight of 716.67 g/mol. Its IUPAC name is (4E,5R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 99680096
• Molecular Formula: C36H27Cl2N3O5S2
• Molecular Weight: 716.67 g/mol
• Exact Mass: 715.08
• IUPAC Name: (4E,5R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1
• InChI: InChI=1S/C36H27Cl2N3O5S2/c1-20-14-25-15-23(11-13-29(25)46-20)32(42)30-31(22-8-5-9-27(16-22)45-18-21-6-3-2-4-7-21)41(34(44)33(30)43)35-39-40-36(48-35)47-19-24-10-12-26(37)17-28(24)38/h2-13,15-17,20,31,42H,14,18-19H2,1H3/b32-30+/t20-,31-/m1/s1
• InChIKey: OFJQFMSNVJIRTN-LOTNQUKISA-N
• XLogP: 8.67
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.67
LogP ≤ 5	8.67
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-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 99680096) is (4E,5R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1.

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

The InChIKey is OFJQFMSNVJIRTN-LOTNQUKISA-N. The full InChI is InChI=1S/C36H27Cl2N3O5S2/c1-20-14-25-15-23(11-13-29(25)46-20)32(42)30-31(22-8-5-9-27(16-22)45-18-21-6-3-2-4-7-21)41(34(44)33(30)43)35-39-40-36(48-35)47-19-24-10-12-26(37)17-28(24)38/h2-13,15-17,20,31,42H,14,18-19H2,1H3/b32-30+/t20-,31-/m1/s1.

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

(4E,5R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 716.67 g/mol, XLogP of 8.67, 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-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 99680096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).