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

C35H27N5O4S2 — CID 4703153

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4703153) has the molecular formula C35H27N5O4S2 and a molecular weight of 645.77 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4703153
• Molecular Formula: C35H27N5O4S2
• Molecular Weight: 645.77 g/mol
• Exact Mass: 645.15
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccn2c(C)c(C(O)=C3C(=O)C(=O)N(c4nnc(SCc5ccccc5)s4)C3c3cccc(Oc4ccccc4)c3)nc12
• InChI: InChI=1S/C35H27N5O4S2/c1-21-11-10-18-39-22(2)28(36-32(21)39)30(41)27-29(24-14-9-17-26(19-24)44-25-15-7-4-8-16-25)40(33(43)31(27)42)34-37-38-35(46-34)45-20-23-12-5-3-6-13-23/h3-19,29,41H,20H2,1-2H3
• InChIKey: NRPDLKYPUPCZJN-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 109.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.77
LogP ≤ 5	7.51
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 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 4703153) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is Cc1cccn2c(C)c(C(O)=C3C(=O)C(=O)N(c4nnc(SCc5ccccc5)s4)C3c3cccc(Oc4ccccc4)c3)nc12.

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

The InChIKey is NRPDLKYPUPCZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N5O4S2/c1-21-11-10-18-39-22(2)28(36-32(21)39)30(41)27-29(24-14-9-17-26(19-24)44-25-15-7-4-8-16-25)40(33(43)31(27)42)34-37-38-35(46-34)45-20-23-12-5-3-6-13-23/h3-19,29,41H,20H2,1-2H3.

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 645.77 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4703153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).