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

C38H35N5O4S2 — CID 6194891

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

(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 6194891) has the molecular formula C38H35N5O4S2 and a molecular weight of 689.86 g/mol. Its IUPAC name is (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 6194891
• Molecular Formula: C38H35N5O4S2
• Molecular Weight: 689.86 g/mol
• Exact Mass: 689.21
• IUPAC Name: (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: Cc1cccn2c(C)c(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3cccc(OCCC(C)C)c3)nc12
• InChI: InChI=1S/C38H35N5O4S2/c1-22(2)17-19-47-28-15-8-13-26(20-28)32-30(33(44)31-24(4)42-18-9-10-23(3)35(42)39-31)34(45)36(46)43(32)37-40-41-38(49-37)48-21-27-14-7-12-25-11-5-6-16-29(25)27/h5-16,18,20,22,32,44H,17,19,21H2,1-4H3/b33-30+
• InChIKey: QQXADYNKVLOATO-KKYHWDRJSA-N
• XLogP: 8.30
• TPSA: 109.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.86
LogP ≤ 5	8.30
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]-5-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 6194891) is (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is Cc1cccn2c(C)c(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3cccc(OCCC(C)C)c3)nc12.

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

The InChIKey is QQXADYNKVLOATO-KKYHWDRJSA-N. The full InChI is InChI=1S/C38H35N5O4S2/c1-22(2)17-19-47-28-15-8-13-26(20-28)32-30(33(44)31-24(4)42-18-9-10-23(3)35(42)39-31)34(45)36(46)43(32)37-40-41-38(49-37)48-21-27-14-7-12-25-11-5-6-16-29(25)27/h5-16,18,20,22,32,44H,17,19,21H2,1-4H3/b33-30+.

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

(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 689.86 g/mol, XLogP of 8.30, 10 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]-5-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6194891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).