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

C36H28ClN5O4S2 — CID 6194622

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-(4-phenylmethoxyphenyl)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-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6194622) has the molecular formula C36H28ClN5O4S2 and a molecular weight of 694.24 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-(4-phenylmethoxyphenyl)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-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6194622
• Molecular Formula: C36H28ClN5O4S2
• Molecular Weight: 694.24 g/mol
• Exact Mass: 693.13
• 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-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccn2c(C)c(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5Cl)s4)C3c3ccc(OCc4ccccc4)cc3)nc12
• InChI: InChI=1S/C36H28ClN5O4S2/c1-21-9-8-18-41-22(2)29(38-33(21)41)31(43)28-30(24-14-16-26(17-15-24)46-19-23-10-4-3-5-11-23)42(34(45)32(28)44)35-39-40-36(48-35)47-20-25-12-6-7-13-27(25)37/h3-18,30,43H,19-20H2,1-2H3/b31-28+
• InChIKey: YEBAXIRDLARYBP-CCFHIKDMSA-N
• XLogP: 7.95
• TPSA: 109.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.24
LogP ≤ 5	7.95
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)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)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-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 6194622) 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-(4-phenylmethoxyphenyl)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-(4-phenylmethoxyphenyl)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-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is Cc1cccn2c(C)c(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5Cl)s4)C3c3ccc(OCc4ccccc4)cc3)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-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is YEBAXIRDLARYBP-CCFHIKDMSA-N. The full InChI is InChI=1S/C36H28ClN5O4S2/c1-21-9-8-18-41-22(2)29(38-33(21)41)31(43)28-30(24-14-16-26(17-15-24)46-19-23-10-4-3-5-11-23)42(34(45)32(28)44)35-39-40-36(48-35)47-20-25-12-6-7-13-27(25)37/h3-18,30,43H,19-20H2,1-2H3/b31-28+.

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-(4-phenylmethoxyphenyl)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-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 694.24 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6194622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).