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

C29H21ClFN5O3S2 — CID 6194628

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

(4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 6194628) has the molecular formula C29H21ClFN5O3S2 and a molecular weight of 606.10 g/mol. Its IUPAC name is (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• PubChem CID: 6194628
• Molecular Formula: C29H21ClFN5O3S2
• Molecular Weight: 606.10 g/mol
• Exact Mass: 605.08
• IUPAC Name: (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccn2c(C)c(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5Cl)s4)C3c3ccccc3F)nc12
• InChI: InChI=1S/C29H21ClFN5O3S2/c1-15-8-7-13-35-16(2)22(32-26(15)35)24(37)21-23(18-10-4-6-12-20(18)31)36(27(39)25(21)38)28-33-34-29(41-28)40-14-17-9-3-5-11-19(17)30/h3-13,23,37H,14H2,1-2H3/b24-21+
• InChIKey: NMNJJDJXCRCUGC-DARPEHSRSA-N
• XLogP: 6.51
• TPSA: 100.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.10
LogP ≤ 5	6.51
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 (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 6194628) is (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is Cc1cccn2c(C)c(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5Cl)s4)C3c3ccccc3F)nc12.

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

The InChIKey is NMNJJDJXCRCUGC-DARPEHSRSA-N. The full InChI is InChI=1S/C29H21ClFN5O3S2/c1-15-8-7-13-35-16(2)22(32-26(15)35)24(37)21-23(18-10-4-6-12-20(18)31)36(27(39)25(21)38)28-33-34-29(41-28)40-14-17-9-3-5-11-19(17)30/h3-13,23,37H,14H2,1-2H3/b24-21+.

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

(4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 606.10 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6194628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).