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

C36H31N5O4S2 — CID 4703511

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

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4703511) has the molecular formula C36H31N5O4S2 and a molecular weight of 661.81 g/mol. Its IUPAC name is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4703511
• Molecular Formula: C36H31N5O4S2
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.18
• IUPAC Name: 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1
• InChI: InChI=1S/C36H31N5O4S2/c1-4-19-45-26-16-14-24(15-17-26)30-28(31(42)29-22(3)40-18-8-9-21(2)33(40)37-29)32(43)34(44)41(30)35-38-39-36(47-35)46-20-25-12-7-11-23-10-5-6-13-27(23)25/h5-18,30,42H,4,19-20H2,1-3H3
• InChIKey: FLAGNOYMWJJOKW-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 109.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.81
LogP ≤ 5	7.66
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 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 4703511) is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1.

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

The InChIKey is FLAGNOYMWJJOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N5O4S2/c1-4-19-45-26-16-14-24(15-17-26)30-28(31(42)29-22(3)40-18-8-9-21(2)33(40)37-29)32(43)34(44)41(30)35-38-39-36(47-35)46-20-25-12-7-11-23-10-5-6-13-27(23)25/h5-18,30,42H,4,19-20H2,1-3H3.

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

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 661.81 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4703511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).