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

C28H21N5O6S — CID 6319507

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

(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 6319507) has the molecular formula C28H21N5O6S and a molecular weight of 555.57 g/mol. Its IUPAC name is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 6319507
• Molecular Formula: C28H21N5O6S
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.12
• IUPAC Name: (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4c(C)nc5ccccn45)C3c3cccc([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C28H21N5O6S/c1-3-39-18-10-11-19-20(14-18)40-28(30-19)32-24(16-7-6-8-17(13-16)33(37)38)22(26(35)27(32)36)25(34)23-15(2)29-21-9-4-5-12-31(21)23/h4-14,24,34H,3H2,1-2H3/b25-22+
• InChIKey: FEHFLBWCTPCWKM-YYDJUVGSSA-N
• XLogP: 5.19
• TPSA: 140.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 6319507) is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4c(C)nc5ccccn45)C3c3cccc([N+](=O)[O-])c3)sc2c1.

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

The InChIKey is FEHFLBWCTPCWKM-YYDJUVGSSA-N. The full InChI is InChI=1S/C28H21N5O6S/c1-3-39-18-10-11-19-20(14-18)40-28(30-19)32-24(16-7-6-8-17(13-16)33(37)38)22(26(35)27(32)36)25(34)23-15(2)29-21-9-4-5-12-31(21)23/h4-14,24,34H,3H2,1-2H3/b25-22+.

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

(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 555.57 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6319507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).