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

C27H18BrClN4O3S — CID 4703697

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

5-(3-bromophenyl)-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 4703697) has the molecular formula C27H18BrClN4O3S and a molecular weight of 593.89 g/mol. Its IUPAC name is 5-(3-bromophenyl)-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-(3-bromophenyl)-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: 4703697
• Molecular Formula: C27H18BrClN4O3S
• Molecular Weight: 593.89 g/mol
• Exact Mass: 592.00
• IUPAC Name: 5-(3-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cccn2c(C)c(C(O)=C3C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)C3c3cccc(Br)c3)nc12
• InChI: InChI=1S/C27H18BrClN4O3S/c1-13-5-4-10-32-14(2)21(31-25(13)32)23(34)20-22(15-6-3-7-16(28)11-15)33(26(36)24(20)35)27-30-18-9-8-17(29)12-19(18)37-27/h3-12,22,34H,1-2H3
• InChIKey: JEKKDSAOSGXRDN-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.89
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-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-(3-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 4703697) is 5-(3-bromophenyl)-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-(3-bromophenyl)-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-(3-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is Cc1cccn2c(C)c(C(O)=C3C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)C3c3cccc(Br)c3)nc12.

What is the InChIKey of 5-(3-bromophenyl)-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 JEKKDSAOSGXRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrClN4O3S/c1-13-5-4-10-32-14(2)21(31-25(13)32)23(34)20-22(15-6-3-7-16(28)11-15)33(26(36)24(20)35)27-30-18-9-8-17(29)12-19(18)37-27/h3-12,22,34H,1-2H3.

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

5-(3-bromophenyl)-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 593.89 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromophenyl)-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 4703697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).