(4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione

C35H36N4O5S — CID 6195201

About (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 6195201) has the molecular formula C35H36N4O5S and a molecular weight of 624.76 g/mol. Its IUPAC name is (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 6195201
• Molecular Formula: C35H36N4O5S
• Molecular Weight: 624.76 g/mol
• Exact Mass: 624.24
• IUPAC Name: (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OCC
• InChI: InChI=1S/C35H36N4O5S/c1-7-9-15-44-24-13-12-23(18-25(24)43-8-2)30-27(31(40)29-22(6)38-14-10-11-20(4)33(38)36-29)32(41)34(42)39(30)35-37-28-21(5)16-19(3)17-26(28)45-35/h10-14,16-18,30,40H,7-9,15H2,1-6H3/b31-27+
• InChIKey: RMUFMYBZQKTWOT-TVKQRKNISA-N
• XLogP: 7.38
• TPSA: 106.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.76
LogP ≤ 5	7.38
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 6195201) is (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OCC.

What is the InChIKey of (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is RMUFMYBZQKTWOT-TVKQRKNISA-N. The full InChI is InChI=1S/C35H36N4O5S/c1-7-9-15-44-24-13-12-23(18-25(24)43-8-2)30-27(31(40)29-22(6)38-14-10-11-20(4)33(38)36-29)32(41)34(42)39(30)35-37-28-21(5)16-19(3)17-26(28)45-35/h10-14,16-18,30,40H,7-9,15H2,1-6H3/b31-27+.

What are the key properties of (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

(4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 624.76 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6195201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).