(4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-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

C36H35Cl2N3O6S2 — CID 99664669

About (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-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,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-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 99664669) has the molecular formula C36H35Cl2N3O6S2 and a molecular weight of 740.73 g/mol. Its IUPAC name is (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-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,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-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: 99664669
• Molecular Formula: C36H35Cl2N3O6S2
• Molecular Weight: 740.73 g/mol
• Exact Mass: 739.13
• IUPAC Name: (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-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(SCc3ccc(Cl)cc3Cl)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C36H35Cl2N3O6S2/c1-5-45-29-16-21(7-11-28(29)46-13-12-19(2)3)31-30(32(42)22-8-10-27-24(15-22)14-20(4)47-27)33(43)34(44)41(31)35-39-40-36(49-35)48-18-23-6-9-25(37)17-26(23)38/h6-11,15-17,19-20,31,42H,5,12-14,18H2,1-4H3/b32-30+/t20-,31+/m1/s1
• InChIKey: GBPUHCCXKPGCJX-SMOAUKQDSA-N
• XLogP: 8.91
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.73
LogP ≤ 5	8.91
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,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-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,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-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 99664669) is (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-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,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-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,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-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(SCc3ccc(Cl)cc3Cl)s2)ccc1OCCC(C)C.

What is the InChIKey of (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-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 GBPUHCCXKPGCJX-SMOAUKQDSA-N. The full InChI is InChI=1S/C36H35Cl2N3O6S2/c1-5-45-29-16-21(7-11-28(29)46-13-12-19(2)3)31-30(32(42)22-8-10-27-24(15-22)14-20(4)47-27)33(43)34(44)41(31)35-39-40-36(49-35)48-18-23-6-9-25(37)17-26(23)38/h6-11,15-17,19-20,31,42H,5,12-14,18H2,1-4H3/b32-30+/t20-,31+/m1/s1.

What are the key properties of (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-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,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-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 740.73 g/mol, XLogP of 8.91, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-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 99664669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).