5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

C27H18BrClN4O5S — CID 5270190

About 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5270190) has the molecular formula C27H18BrClN4O5S and a molecular weight of 625.89 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 5270190
• Molecular Formula: C27H18BrClN4O5S
• Molecular Weight: 625.89 g/mol
• Exact Mass: 623.99
• IUPAC Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc(Br)c1O
• InChI: InChI=1S/C27H18BrClN4O5S/c1-12-21(32-8-4-3-5-19(32)30-12)24(35)20-22(13-9-15(28)23(34)17(10-13)38-2)33(26(37)25(20)36)27-31-16-7-6-14(29)11-18(16)39-27/h3-11,22,34-35H,1-2H3
• InChIKey: ZLFRQXVTNAEZJY-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 117.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.89
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 5270190) is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc(Br)c1O.

What is the InChIKey of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is ZLFRQXVTNAEZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrClN4O5S/c1-12-21(32-8-4-3-5-19(32)30-12)24(35)20-22(13-9-15(28)23(34)17(10-13)38-2)33(26(37)25(20)36)27-31-16-7-6-14(29)11-18(16)39-27/h3-11,22,34-35H,1-2H3.

What are the key properties of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 625.89 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5270190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).