methyl 2-[(2R,3E)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C33H36N2O8S — CID 98379254

About methyl 2-[(2R,3E)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(2R,3E)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98379254) has the molecular formula C33H36N2O8S and a molecular weight of 620.72 g/mol. Its IUPAC name is methyl 2-[(2R,3E)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2R,3E)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98379254
• Molecular Formula: C33H36N2O8S
• Molecular Weight: 620.72 g/mol
• Exact Mass: 620.22
• IUPAC Name: methyl 2-[(2R,3E)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C33H36N2O8S/c1-7-41-25-16-20(8-11-24(25)42-13-12-17(2)3)27-26(28(36)21-9-10-23-22(15-21)14-18(4)43-23)29(37)31(38)35(27)33-34-19(5)30(44-33)32(39)40-6/h8-11,15-18,27,36H,7,12-14H2,1-6H3/b28-26+/t18-,27+/m0/s1
• InChIKey: DBHLQGAQTNWJOV-NSOCNUKWSA-N
• XLogP: 6.01
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.72
LogP ≤ 5	6.01
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 methyl 2-[(2R,3E)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(2R,3E)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98379254) is methyl 2-[(2R,3E)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(2R,3E)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[(2R,3E)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1OCCC(C)C.

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

The InChIKey is DBHLQGAQTNWJOV-NSOCNUKWSA-N. The full InChI is InChI=1S/C33H36N2O8S/c1-7-41-25-16-20(8-11-24(25)42-13-12-17(2)3)27-26(28(36)21-9-10-23-22(15-21)14-18(4)43-23)29(37)31(38)35(27)33-34-19(5)30(44-33)32(39)40-6/h8-11,15-18,27,36H,7,12-14H2,1-6H3/b28-26+/t18-,27+/m0/s1.

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

methyl 2-[(2R,3E)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 620.72 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R,3E)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98379254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).