(4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-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]pyrrolidine-2,3-dione

C35H33Cl2N3O6S2 — CID 99680036

About (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-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]pyrrolidine-2,3-dione

(4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-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]pyrrolidine-2,3-dione (PubChem CID 99680036) has the molecular formula C35H33Cl2N3O6S2 and a molecular weight of 726.70 g/mol. Its IUPAC name is (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-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]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-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]pyrrolidine-2,3-dione
• PubChem CID: 99680036
• Molecular Formula: C35H33Cl2N3O6S2
• Molecular Weight: 726.70 g/mol
• Exact Mass: 725.12
• IUPAC Name: (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-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]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC
• InChI: InChI=1S/C35H33Cl2N3O6S2/c1-4-6-13-45-27-12-8-20(16-28(27)44-5-2)30-29(31(41)21-9-11-26-23(15-21)14-19(3)46-26)32(42)33(43)40(30)34-38-39-35(48-34)47-18-22-7-10-24(36)17-25(22)37/h7-12,15-17,19,30,41H,4-6,13-14,18H2,1-3H3/b31-29+/t19-,30+/m1/s1
• InChIKey: WGGTVAGDGFMINY-VDGASQMCSA-N
• XLogP: 8.66
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.70
LogP ≤ 5	8.66
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': 'Aliphatic_long_chain', '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)-5-(4-butoxy-3-ethoxyphenyl)-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]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-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]pyrrolidine-2,3-dione (CID 99680036) is (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-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]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-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]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-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]pyrrolidine-2,3-dione is CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC.

What is the InChIKey of (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-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]pyrrolidine-2,3-dione?

The InChIKey is WGGTVAGDGFMINY-VDGASQMCSA-N. The full InChI is InChI=1S/C35H33Cl2N3O6S2/c1-4-6-13-45-27-12-8-20(16-28(27)44-5-2)30-29(31(41)21-9-11-26-23(15-21)14-19(3)46-26)32(42)33(43)40(30)34-38-39-35(48-34)47-18-22-7-10-24(36)17-25(22)37/h7-12,15-17,19,30,41H,4-6,13-14,18H2,1-3H3/b31-29+/t19-,30+/m1/s1.

What are the key properties of (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-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]pyrrolidine-2,3-dione?

(4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-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]pyrrolidine-2,3-dione has a molecular weight of 726.70 g/mol, XLogP of 8.66, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-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]pyrrolidine-2,3-dione is sourced from PubChem (CID 99680036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).