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

C29H20Cl3N3O4S2 — CID 18814606

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

(4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18814606) has the molecular formula C29H20Cl3N3O4S2 and a molecular weight of 644.99 g/mol. Its IUPAC name is (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 18814606
• Molecular Formula: C29H20Cl3N3O4S2
• Molecular Weight: 644.99 g/mol
• Exact Mass: 643.00
• IUPAC Name: (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5Cl)s4)C3c3ccc(Cl)c(Cl)c3)ccc2O1
• InChI: InChI=1S/C29H20Cl3N3O4S2/c1-14-10-18-11-16(7-9-22(18)39-14)25(36)23-24(15-6-8-20(31)21(32)12-15)35(27(38)26(23)37)28-33-34-29(41-28)40-13-17-4-2-3-5-19(17)30/h2-9,11-12,14,24,36H,10,13H2,1H3/b25-23+
• InChIKey: IMGVFAWPQOUXDJ-WJTDDFOZSA-N
• XLogP: 7.74
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.99
LogP ≤ 5	7.74
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)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 18814606) is (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5Cl)s4)C3c3ccc(Cl)c(Cl)c3)ccc2O1.

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

The InChIKey is IMGVFAWPQOUXDJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H20Cl3N3O4S2/c1-14-10-18-11-16(7-9-22(18)39-14)25(36)23-24(15-6-8-20(31)21(32)12-15)35(27(38)26(23)37)28-33-34-29(41-28)40-13-17-4-2-3-5-19(17)30/h2-9,11-12,14,24,36H,10,13H2,1H3/b25-23+.

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

(4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 644.99 g/mol, XLogP of 7.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18814606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).