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

C35H28ClN3O4S2 — CID 3508091

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3508091) has the molecular formula C35H28ClN3O4S2 and a molecular weight of 654.21 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3508091
• Molecular Formula: C35H28ClN3O4S2
• Molecular Weight: 654.21 g/mol
• Exact Mass: 653.12
• IUPAC Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4)s3)C2c2ccc(OCc3ccccc3)cc2)c1
• InChI: InChI=1S/C35H28ClN3O4S2/c1-21-8-9-22(2)28(18-21)31(40)29-30(25-12-16-27(17-13-25)43-19-23-6-4-3-5-7-23)39(33(42)32(29)41)34-37-38-35(45-34)44-20-24-10-14-26(36)15-11-24/h3-18,30,40H,19-20H2,1-2H3
• InChIKey: UCHGPORBBBVBMS-UHFFFAOYSA-N
• XLogP: 8.31
• 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	654.21
LogP ≤ 5	8.31
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 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 3508091) is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4)s3)C2c2ccc(OCc3ccccc3)cc2)c1.

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

The InChIKey is UCHGPORBBBVBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClN3O4S2/c1-21-8-9-22(2)28(18-21)31(40)29-30(25-12-16-27(17-13-25)43-19-23-6-4-3-5-7-23)39(33(42)32(29)41)34-37-38-35(45-34)44-20-24-10-14-26(36)15-11-24/h3-18,30,40H,19-20H2,1-2H3.

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 654.21 g/mol, XLogP of 8.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3508091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).