prop-2-enyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C34H36N4O7S — CID 6194371

About prop-2-enyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6194371) has the molecular formula C34H36N4O7S and a molecular weight of 644.75 g/mol. Its IUPAC name is prop-2-enyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6194371
• Molecular Formula: C34H36N4O7S
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.23
• IUPAC Name: prop-2-enyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3nc4c(C)cccn4c3C)C2c2ccc(OCCC(C)C)c(OC)c2)nc1C
• InChI: InChI=1S/C34H36N4O7S/c1-8-15-45-33(42)30-20(5)35-34(46-30)38-27(22-11-12-23(24(17-22)43-7)44-16-13-18(2)3)25(29(40)32(38)41)28(39)26-21(6)37-14-9-10-19(4)31(37)36-26/h8-12,14,17-18,27,39H,1,13,15-16H2,2-7H3/b28-25+
• InChIKey: AHSOMBFAAJQVDB-AZPGRJICSA-N
• XLogP: 6.12
• TPSA: 132.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6194371) is prop-2-enyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3nc4c(C)cccn4c3C)C2c2ccc(OCCC(C)C)c(OC)c2)nc1C.

What is the InChIKey of prop-2-enyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is AHSOMBFAAJQVDB-AZPGRJICSA-N. The full InChI is InChI=1S/C34H36N4O7S/c1-8-15-45-33(42)30-20(5)35-34(46-30)38-27(22-11-12-23(24(17-22)43-7)44-16-13-18(2)3)25(29(40)32(38)41)28(39)26-21(6)37-14-9-10-19(4)31(37)36-26/h8-12,14,17-18,27,39H,1,13,15-16H2,2-7H3/b28-25+.

What are the key properties of prop-2-enyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

prop-2-enyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 644.75 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6194371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).