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

C34H34N4O6S — CID 6319502

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

(4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6319502) has the molecular formula C34H34N4O6S and a molecular weight of 626.74 g/mol. Its IUPAC name is (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6319502
• Molecular Formula: C34H34N4O6S
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.22
• IUPAC Name: (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCCC(C)C
• InChI: InChI=1S/C34H34N4O6S/c1-6-43-25-17-21(10-13-24(25)44-16-14-19(2)3)30-28(31(39)29-20(4)35-27-9-7-8-15-37(27)29)32(40)33(41)38(30)34-36-23-12-11-22(42-5)18-26(23)45-34/h7-13,15,17-19,30,39H,6,14,16H2,1-5H3/b31-28+
• InChIKey: IWIFUYGMESKJKH-CCFHIKDMSA-N
• XLogP: 6.71
• TPSA: 115.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	6.71
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'}

Frequently Asked Questions

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

The IUPAC name of (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6319502) is (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCCC(C)C.

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

The InChIKey is IWIFUYGMESKJKH-CCFHIKDMSA-N. The full InChI is InChI=1S/C34H34N4O6S/c1-6-43-25-17-21(10-13-24(25)44-16-14-19(2)3)30-28(31(39)29-20(4)35-27-9-7-8-15-37(27)29)32(40)33(41)38(30)34-36-23-12-11-22(42-5)18-26(23)45-34/h7-13,15,17-19,30,39H,6,14,16H2,1-5H3/b31-28+.

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

(4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 626.74 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6319502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).