(4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C27H20N4O5S — CID 6319488

About (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6319488) has the molecular formula C27H20N4O5S and a molecular weight of 512.55 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6319488
• Molecular Formula: C27H20N4O5S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.12
• IUPAC Name: (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4c(C)nc5ccccn45)C3c3cccc(O)c3)sc2c1
• InChI: InChI=1S/C27H20N4O5S/c1-14-22(30-11-4-3-8-20(30)28-14)24(33)21-23(15-6-5-7-16(32)12-15)31(26(35)25(21)34)27-29-18-10-9-17(36-2)13-19(18)37-27/h3-13,23,32-33H,1-2H3/b24-21+
• InChIKey: KCTYHOXBMYVNOW-DARPEHSRSA-N
• XLogP: 4.59
• TPSA: 117.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	4.59
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 (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6319488) is (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4c(C)nc5ccccn45)C3c3cccc(O)c3)sc2c1.

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

The InChIKey is KCTYHOXBMYVNOW-DARPEHSRSA-N. The full InChI is InChI=1S/C27H20N4O5S/c1-14-22(30-11-4-3-8-20(30)28-14)24(33)21-23(15-6-5-7-16(32)12-15)31(26(35)25(21)34)27-29-18-10-9-17(36-2)13-19(18)37-27/h3-13,23,32-33H,1-2H3/b24-21+.

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

(4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 512.55 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6319488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).