prop-2-enyl 2-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C33H34N2O7S — CID 4978328

About prop-2-enyl 2-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4978328) has the molecular formula C33H34N2O7S and a molecular weight of 602.71 g/mol. Its IUPAC name is prop-2-enyl 2-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4978328
• Molecular Formula: C33H34N2O7S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.21
• IUPAC Name: prop-2-enyl 2-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(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)c3ccc4c(c3)CC(C)O4)C2c2cccc(OCCC(C)C)c2)nc1C
• InChI: InChI=1S/C33H34N2O7S/c1-6-13-41-32(39)30-20(5)34-33(43-30)35-27(21-8-7-9-24(17-21)40-14-12-18(2)3)26(29(37)31(35)38)28(36)22-10-11-25-23(16-22)15-19(4)42-25/h6-11,16-19,27,36H,1,12-15H2,2-5H3
• InChIKey: WWZXNUYCGMYIBV-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	6.17
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': '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-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4978328) is prop-2-enyl 2-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(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-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(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)c3ccc4c(c3)CC(C)O4)C2c2cccc(OCCC(C)C)c2)nc1C.

What is the InChIKey of prop-2-enyl 2-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is WWZXNUYCGMYIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O7S/c1-6-13-41-32(39)30-20(5)34-33(43-30)35-27(21-8-7-9-24(17-21)40-14-12-18(2)3)26(29(37)31(35)38)28(36)22-10-11-25-23(16-22)15-19(4)42-25/h6-11,16-19,27,36H,1,12-15H2,2-5H3.

What are the key properties of prop-2-enyl 2-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

prop-2-enyl 2-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 602.71 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4978328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).