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

C32H29ClN4O5S — CID 4703720

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

5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 4703720) has the molecular formula C32H29ClN4O5S and a molecular weight of 617.13 g/mol. Its IUPAC name is 5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 4703720
• Molecular Formula: C32H29ClN4O5S
• Molecular Weight: 617.13 g/mol
• Exact Mass: 616.15
• IUPAC Name: 5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OC
• InChI: InChI=1S/C32H29ClN4O5S/c1-5-6-14-42-22-12-9-19(15-23(22)41-4)27-25(28(38)26-18(3)36-13-7-8-17(2)30(36)35-26)29(39)31(40)37(27)32-34-21-11-10-20(33)16-24(21)43-32/h7-13,15-16,27,38H,5-6,14H2,1-4H3
• InChIKey: QVYJHJDYRBYSLA-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 106.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.13
LogP ≤ 5	7.03
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 5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 4703720) is 5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-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 5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OC.

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

The InChIKey is QVYJHJDYRBYSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O5S/c1-5-6-14-42-22-12-9-19(15-23(22)41-4)27-25(28(38)26-18(3)36-13-7-8-17(2)30(36)35-26)29(39)31(40)37(27)32-34-21-11-10-20(33)16-24(21)43-32/h7-13,15-16,27,38H,5-6,14H2,1-4H3.

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

5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-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 617.13 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-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 4703720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).