(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C34H26ClN3O5S2 — CID 18813446

About (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18813446) has the molecular formula C34H26ClN3O5S2 and a molecular weight of 656.19 g/mol. Its IUPAC name is (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 18813446
• Molecular Formula: C34H26ClN3O5S2
• Molecular Weight: 656.19 g/mol
• Exact Mass: 655.10
• IUPAC Name: (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C34H26ClN3O5S2/c1-42-27-18-24(14-17-26(27)43-19-21-8-4-2-5-9-21)29-28(30(39)23-12-15-25(35)16-13-23)31(40)32(41)38(29)33-36-37-34(45-33)44-20-22-10-6-3-7-11-22/h2-18,29,39H,19-20H2,1H3/b30-28-
• InChIKey: ROCUDVVOFHNJKL-HYOGKJQXSA-N
• XLogP: 7.70
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.19
LogP ≤ 5	7.70
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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 18813446) is (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCc1ccccc1.

What is the InChIKey of (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is ROCUDVVOFHNJKL-HYOGKJQXSA-N. The full InChI is InChI=1S/C34H26ClN3O5S2/c1-42-27-18-24(14-17-26(27)43-19-21-8-4-2-5-9-21)29-28(30(39)23-12-15-25(35)16-13-23)31(40)32(41)38(29)33-36-37-34(45-33)44-20-22-10-6-3-7-11-22/h2-18,29,39H,19-20H2,1H3/b30-28-.

What are the key properties of (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 656.19 g/mol, XLogP of 7.70, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18813446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).