(4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

C36H37N3O6S2 — CID 99663928

About (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

(4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 99663928) has the molecular formula C36H37N3O6S2 and a molecular weight of 671.84 g/mol. Its IUPAC name is (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 99663928
• Molecular Formula: C36H37N3O6S2
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.21
• IUPAC Name: (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C36H37N3O6S2/c1-5-43-29-19-24(11-14-28(29)44-16-15-21(2)3)31-30(32(40)25-12-13-27-26(18-25)17-22(4)45-27)33(41)34(42)39(31)35-37-38-36(47-35)46-20-23-9-7-6-8-10-23/h6-14,18-19,21-22,31,40H,5,15-17,20H2,1-4H3/b32-30+/t22-,31-/m1/s1
• InChIKey: PCXGNBGMNYVOGS-FFMCZVIESA-N
• XLogP: 7.60
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 99663928) is (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCCC(C)C.

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

The InChIKey is PCXGNBGMNYVOGS-FFMCZVIESA-N. The full InChI is InChI=1S/C36H37N3O6S2/c1-5-43-29-19-24(11-14-28(29)44-16-15-21(2)3)31-30(32(40)25-12-13-27-26(18-25)17-22(4)45-27)33(41)34(42)39(31)35-37-38-36(47-35)46-20-23-9-7-6-8-10-23/h6-14,18-19,21-22,31,40H,5,15-17,20H2,1-4H3/b32-30+/t22-,31-/m1/s1.

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

(4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 671.84 g/mol, XLogP of 7.60, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 99663928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).