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

C32H27Cl2N3O4S2 — CID 99676126

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

(4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 99676126) has the molecular formula C32H27Cl2N3O4S2 and a molecular weight of 652.63 g/mol. Its IUPAC name is (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 99676126
• Molecular Formula: C32H27Cl2N3O4S2
• Molecular Weight: 652.63 g/mol
• Exact Mass: 651.08
• IUPAC Name: (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1
• InChI: InChI=1S/C32H27Cl2N3O4S2/c1-16(2)18-4-6-19(7-5-18)27-26(28(38)20-9-11-25-22(13-20)12-17(3)41-25)29(39)30(40)37(27)31-35-36-32(43-31)42-15-21-8-10-23(33)14-24(21)34/h4-11,13-14,16-17,27,38H,12,15H2,1-3H3/b28-26+/t17-,27-/m0/s1
• InChIKey: ZOWUBCWHELYFQW-IKZPYDRGSA-N
• XLogP: 8.21
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.63
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 99676126) is (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1.

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

The InChIKey is ZOWUBCWHELYFQW-IKZPYDRGSA-N. The full InChI is InChI=1S/C32H27Cl2N3O4S2/c1-16(2)18-4-6-19(7-5-18)27-26(28(38)20-9-11-25-22(13-20)12-17(3)41-25)29(39)30(40)37(27)31-35-36-32(43-31)42-15-21-8-10-23(33)14-24(21)34/h4-11,13-14,16-17,27,38H,12,15H2,1-3H3/b28-26+/t17-,27-/m0/s1.

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

(4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 652.63 g/mol, XLogP of 8.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 99676126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).