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

C30H24ClN3O5S2 — CID 45128739

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

(4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 45128739) has the molecular formula C30H24ClN3O5S2 and a molecular weight of 606.13 g/mol. Its IUPAC name is (4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 45128739
• Molecular Formula: C30H24ClN3O5S2
• Molecular Weight: 606.13 g/mol
• Exact Mass: 605.08
• IUPAC Name: (4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1
• InChI: InChI=1S/C30H24ClN3O5S2/c1-16-13-20-14-18(9-12-23(20)39-16)26(35)24-25(17-7-10-21(38-2)11-8-17)34(28(37)27(24)36)29-32-33-30(41-29)40-15-19-5-3-4-6-22(19)31/h3-12,14,16,25,35H,13,15H2,1-2H3/b26-24-
• InChIKey: CDONGKQZFJKPBD-LCUIJRPUSA-N
• XLogP: 6.44
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.13
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 45128739) is (4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1.

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

The InChIKey is CDONGKQZFJKPBD-LCUIJRPUSA-N. The full InChI is InChI=1S/C30H24ClN3O5S2/c1-16-13-20-14-18(9-12-23(20)39-16)26(35)24-25(17-7-10-21(38-2)11-8-17)34(28(37)27(24)36)29-32-33-30(41-29)40-15-19-5-3-4-6-22(19)31/h3-12,14,16,25,35H,13,15H2,1-2H3/b26-24-.

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

(4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 606.13 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 45128739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).