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

C32H28FN5O4S2 — CID 6194719

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

(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6194719) has the molecular formula C32H28FN5O4S2 and a molecular weight of 629.74 g/mol. Its IUPAC name is (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6194719
• Molecular Formula: C32H28FN5O4S2
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.16
• IUPAC Name: (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1
• InChI: InChI=1S/C32H28FN5O4S2/c1-4-16-42-22-13-11-20(12-14-22)26-24(27(39)25-19(3)37-15-7-8-18(2)29(37)34-25)28(40)30(41)38(26)31-35-36-32(44-31)43-17-21-9-5-6-10-23(21)33/h5-15,26,39H,4,16-17H2,1-3H3/b27-24+
• InChIKey: RBXOLZKAWFAOMT-SOYKGTTHSA-N
• XLogP: 6.65
• TPSA: 109.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	6.65
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': '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 (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 6194719) is (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1.

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

The InChIKey is RBXOLZKAWFAOMT-SOYKGTTHSA-N. The full InChI is InChI=1S/C32H28FN5O4S2/c1-4-16-42-22-13-11-20(12-14-22)26-24(27(39)25-19(3)37-15-7-8-18(2)29(37)34-25)28(40)30(41)38(26)31-35-36-32(44-31)43-17-21-9-5-6-10-23(21)33/h5-15,26,39H,4,16-17H2,1-3H3/b27-24+.

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

(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 629.74 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6194719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).