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

C33H32N4O4S — CID 6195192

About (4E)-5-(3-butoxyphenyl)-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-(3-butoxyphenyl)-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 6195192) has the molecular formula C33H32N4O4S and a molecular weight of 580.71 g/mol. Its IUPAC name is (4E)-5-(3-butoxyphenyl)-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-(3-butoxyphenyl)-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: 6195192
• Molecular Formula: C33H32N4O4S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.21
• IUPAC Name: (4E)-5-(3-butoxyphenyl)-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: CCCCOc1cccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1
• InChI: InChI=1S/C33H32N4O4S/c1-6-7-14-41-23-12-8-11-22(17-23)28-25(29(38)27-21(5)36-13-9-10-19(3)31(36)34-27)30(39)32(40)37(28)33-35-26-20(4)15-18(2)16-24(26)42-33/h8-13,15-17,28,38H,6-7,14H2,1-5H3/b29-25+
• InChIKey: DCAKHXLOWZHIAZ-XLVZBRSZSA-N
• XLogP: 6.98
• TPSA: 97.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3-butoxyphenyl)-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-(3-butoxyphenyl)-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 6195192) is (4E)-5-(3-butoxyphenyl)-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-(3-butoxyphenyl)-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-(3-butoxyphenyl)-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 CCCCOc1cccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1.

What is the InChIKey of (4E)-5-(3-butoxyphenyl)-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 DCAKHXLOWZHIAZ-XLVZBRSZSA-N. The full InChI is InChI=1S/C33H32N4O4S/c1-6-7-14-41-23-12-8-11-22(17-23)28-25(29(38)27-21(5)36-13-9-10-19(3)31(36)34-27)30(39)32(40)37(28)33-35-26-20(4)15-18(2)16-24(26)42-33/h8-13,15-17,28,38H,6-7,14H2,1-5H3/b29-25+.

What are the key properties of (4E)-5-(3-butoxyphenyl)-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-(3-butoxyphenyl)-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 580.71 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-butoxyphenyl)-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 6195192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).