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

C31H29N3O5S2 — CID 18813406

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

(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18813406) has the molecular formula C31H29N3O5S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 18813406
• Molecular Formula: C31H29N3O5S2
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.15
• IUPAC Name: (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1
• InChI: InChI=1S/C31H29N3O5S2/c1-3-4-18-39-24-16-10-21(11-17-24)26-25(27(35)22-12-14-23(38-2)15-13-22)28(36)29(37)34(26)30-32-33-31(41-30)40-19-20-8-6-5-7-9-20/h5-17,26,35H,3-4,18-19H2,1-2H3/b27-25-
• InChIKey: LTPFMDYFWZUCBY-RFBIWTDZSA-N
• XLogP: 6.64
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	6.64
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': 'Aliphatic_long_chain', '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)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 18813406) is (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1.

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

The InChIKey is LTPFMDYFWZUCBY-RFBIWTDZSA-N. The full InChI is InChI=1S/C31H29N3O5S2/c1-3-4-18-39-24-16-10-21(11-17-24)26-25(27(35)22-12-14-23(38-2)15-13-22)28(36)29(37)34(26)30-32-33-31(41-30)40-19-20-8-6-5-7-9-20/h5-17,26,35H,3-4,18-19H2,1-2H3/b27-25-.

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

(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 587.72 g/mol, XLogP of 6.64, 11 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)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18813406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).