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

C31H26ClN5O3S2 — CID 4711434

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

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 4711434) has the molecular formula C31H26ClN5O3S2 and a molecular weight of 616.17 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4711434
• Molecular Formula: C31H26ClN5O3S2
• Molecular Weight: 616.17 g/mol
• Exact Mass: 615.12
• IUPAC Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1
• InChI: InChI=1S/C31H26ClN5O3S2/c1-4-19-11-13-20(14-12-19)25-23(26(38)24-18(3)36-15-7-8-17(2)28(36)33-24)27(39)29(40)37(25)30-34-35-31(42-30)41-16-21-9-5-6-10-22(21)32/h5-15,25,38H,4,16H2,1-3H3
• InChIKey: WLDWSODVWGPSBE-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 100.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.17
LogP ≤ 5	6.94
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-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 4711434) is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is CCc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1.

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

The InChIKey is WLDWSODVWGPSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN5O3S2/c1-4-19-11-13-20(14-12-19)25-23(26(38)24-18(3)36-15-7-8-17(2)28(36)33-24)27(39)29(40)37(25)30-34-35-31(42-30)41-16-21-9-5-6-10-22(21)32/h5-15,25,38H,4,16H2,1-3H3.

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

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 616.17 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4711434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).