4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C36H31N3O4S2 — CID 3487544

About 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3487544) has the molecular formula C36H31N3O4S2 and a molecular weight of 633.80 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3487544
• Molecular Formula: C36H31N3O4S2
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.18
• IUPAC Name: 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C(O)c4cc(C)ccc4C)C3c3ccc(OCc4ccccc4)cc3)s2)cc1
• InChI: InChI=1S/C36H31N3O4S2/c1-22-10-13-26(14-11-22)21-44-36-38-37-35(45-36)39-31(27-15-17-28(18-16-27)43-20-25-7-5-4-6-8-25)30(33(41)34(39)42)32(40)29-19-23(2)9-12-24(29)3/h4-19,31,40H,20-21H2,1-3H3
• InChIKey: QIYKBFITSTZCBV-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	7.96
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 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 3487544) is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is Cc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C(O)c4cc(C)ccc4C)C3c3ccc(OCc4ccccc4)cc3)s2)cc1.

What is the InChIKey of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is QIYKBFITSTZCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O4S2/c1-22-10-13-26(14-11-22)21-44-36-38-37-35(45-36)39-31(27-15-17-28(18-16-27)43-20-25-7-5-4-6-8-25)30(33(41)34(39)42)32(40)29-19-23(2)9-12-24(29)3/h4-19,31,40H,20-21H2,1-3H3.

What are the key properties of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 633.80 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3487544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).