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

C30H26N4O5S — CID 5270148

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5270148) has the molecular formula C30H26N4O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 5270148
• Molecular Formula: C30H26N4O5S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.16
• IUPAC Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1
• InChI: InChI=1S/C30H26N4O5S/c1-4-38-19-10-8-9-18(15-19)26-24(27(35)25-17(3)31-23-11-6-7-14-33(23)25)28(36)29(37)34(26)30-32-21-13-12-20(39-5-2)16-22(21)40-30/h6-16,26,35H,4-5H2,1-3H3
• InChIKey: PVJGTMXQSWHCLM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 106.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	5.68
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 5270148) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1.

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

The InChIKey is PVJGTMXQSWHCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5S/c1-4-38-19-10-8-9-18(15-19)26-24(27(35)25-17(3)31-23-11-6-7-14-33(23)25)28(36)29(37)34(26)30-32-21-13-12-20(39-5-2)16-22(21)40-30/h6-16,26,35H,4-5H2,1-3H3.

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 554.63 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5270148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).