4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione

C32H25N3O3S2 — CID 3536474

About 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione (PubChem CID 3536474) has the molecular formula C32H25N3O3S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 3536474
• Molecular Formula: C32H25N3O3S2
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.13
• IUPAC Name: 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)C2c2ccccc2)c1
• InChI: InChI=1S/C32H25N3O3S2/c1-19-15-16-20(2)25(17-19)28(36)26-27(22-10-4-3-5-11-22)35(30(38)29(26)37)31-33-34-32(40-31)39-18-23-13-8-12-21-9-6-7-14-24(21)23/h3-17,27,36H,18H2,1-2H3
• InChIKey: MVCOJOMIAIYDQL-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione (CID 3536474) is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione?

The canonical SMILES for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)C2c2ccccc2)c1.

What is the InChIKey of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione?

The InChIKey is MVCOJOMIAIYDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O3S2/c1-19-15-16-20(2)25(17-19)28(36)26-27(22-10-4-3-5-11-22)35(30(38)29(26)37)31-33-34-32(40-31)39-18-23-13-8-12-21-9-6-7-14-24(21)23/h3-17,27,36H,18H2,1-2H3.

What are the key properties of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione?

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 563.70 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 3536474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).