1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

C34H33N5O4S2 — CID 4703167

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4703167) has the molecular formula C34H33N5O4S2 and a molecular weight of 639.80 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4703167
• Molecular Formula: C34H33N5O4S2
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.20
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1
• InChI: InChI=1S/C34H33N5O4S2/c1-4-5-9-19-43-25-16-14-24(15-17-25)28-26(29(40)27-22(3)38-18-10-11-21(2)31(38)35-27)30(41)32(42)39(28)33-36-37-34(45-33)44-20-23-12-7-6-8-13-23/h6-8,10-18,28,40H,4-5,9,19-20H2,1-3H3
• InChIKey: RJAALMYNSUSKNK-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 109.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	7.29
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)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 4703167) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1.

What is the InChIKey of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is RJAALMYNSUSKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O4S2/c1-4-5-9-19-43-25-16-14-24(15-17-25)28-26(29(40)27-22(3)38-18-10-11-21(2)31(38)35-27)30(41)32(42)39(28)33-36-37-34(45-33)44-20-23-12-7-6-8-13-23/h6-8,10-18,28,40H,4-5,9,19-20H2,1-3H3.

What are the key properties of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 639.80 g/mol, XLogP of 7.29, 11 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)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4703167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).