1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

C31H30N4O5S2 — CID 5261307

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5261307) has the molecular formula C31H30N4O5S2 and a molecular weight of 602.74 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 5261307
• Molecular Formula: C31H30N4O5S2
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.17
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC
• InChI: InChI=1S/C31H30N4O5S2/c1-3-5-17-40-23-12-11-22(18-24(23)39-4-2)26-25(27(36)21-13-15-32-16-14-21)28(37)29(38)35(26)30-33-34-31(42-30)41-19-20-9-7-6-8-10-20/h6-16,18,26,36H,3-5,17,19H2,1-2H3
• InChIKey: MOMTWRYMRUWRHL-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 5261307) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC.

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

The InChIKey is MOMTWRYMRUWRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5S2/c1-3-5-17-40-23-12-11-22(18-24(23)39-4-2)26-25(27(36)21-13-15-32-16-14-21)28(37)29(38)35(26)30-33-34-31(42-30)41-19-20-9-7-6-8-10-20/h6-16,18,26,36H,3-5,17,19H2,1-2H3.

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 602.74 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5261307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).