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

C30H26N4O4S — CID 6319696

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

(4E)-1-(4,6-dimethyl-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 6319696) has the molecular formula C30H26N4O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is (4E)-1-(4,6-dimethyl-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: (4E)-1-(4,6-dimethyl-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: 6319696
• Molecular Formula: C30H26N4O4S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.17
• IUPAC Name: (4E)-1-(4,6-dimethyl-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(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1
• InChI: InChI=1S/C30H26N4O4S/c1-5-38-20-10-8-9-19(15-20)26-23(27(35)25-18(4)31-22-11-6-7-12-33(22)25)28(36)29(37)34(26)30-32-24-17(3)13-16(2)14-21(24)39-30/h6-15,26,35H,5H2,1-4H3/b27-23+
• InChIKey: ZAIOJQOKRVTROP-SLEBQGDGSA-N
• XLogP: 5.89
• TPSA: 97.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-1-(4,6-dimethyl-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 (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 6319696) is (4E)-1-(4,6-dimethyl-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 (4E)-1-(4,6-dimethyl-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 (4E)-1-(4,6-dimethyl-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(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1.

What is the InChIKey of (4E)-1-(4,6-dimethyl-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 ZAIOJQOKRVTROP-SLEBQGDGSA-N. The full InChI is InChI=1S/C30H26N4O4S/c1-5-38-20-10-8-9-19(15-20)26-23(27(35)25-18(4)31-22-11-6-7-12-33(22)25)28(36)29(37)34(26)30-32-24-17(3)13-16(2)14-21(24)39-30/h6-15,26,35H,5H2,1-4H3/b27-23+.

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

(4E)-1-(4,6-dimethyl-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 538.63 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4,6-dimethyl-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 6319696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).