1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C32H31N3O5S2 — CID 5158647

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 5158647) has the molecular formula C32H31N3O5S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 5158647
• Molecular Formula: C32H31N3O5S2
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.17
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2cccc(OCCC(C)C)c2)cc1
• InChI: InChI=1S/C32H31N3O5S2/c1-20(2)16-17-40-25-11-7-10-23(18-25)27-26(28(36)22-12-14-24(39-3)15-13-22)29(37)30(38)35(27)31-33-34-32(42-31)41-19-21-8-5-4-6-9-21/h4-15,18,20,27,36H,16-17,19H2,1-3H3
• InChIKey: HCNVPPBUHOJMJO-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	6.89
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 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 5158647) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2cccc(OCCC(C)C)c2)cc1.

What is the InChIKey of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is HCNVPPBUHOJMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O5S2/c1-20(2)16-17-40-25-11-7-10-23(18-25)27-26(28(36)22-12-14-24(39-3)15-13-22)29(37)30(38)35(27)31-33-34-32(42-31)41-19-21-8-5-4-6-9-21/h4-15,18,20,27,36H,16-17,19H2,1-3H3.

What are the key properties of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 601.75 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 5158647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).