methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C33H30N2O8S — CID 98339106

About methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98339106) has the molecular formula C33H30N2O8S and a molecular weight of 614.68 g/mol. Its IUPAC name is methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98339106
• Molecular Formula: C33H30N2O8S
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.17
• IUPAC Name: methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C
• InChI: InChI=1S/C33H30N2O8S/c1-18-15-22(12-13-23(18)43-17-20-9-7-6-8-10-20)28(36)26-27(21-11-14-24(40-3)25(16-21)41-4)35(31(38)29(26)37)33-34-19(2)30(44-33)32(39)42-5/h6-16,27,36H,17H2,1-5H3/b28-26+/t27-/m0/s1
• InChIKey: ZVQJCOXIKWSBPM-ONQGDUAMSA-N
• XLogP: 5.77
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	5.77
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-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98339106) is methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C.

What is the InChIKey of methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is ZVQJCOXIKWSBPM-ONQGDUAMSA-N. The full InChI is InChI=1S/C33H30N2O8S/c1-18-15-22(12-13-23(18)43-17-20-9-7-6-8-10-20)28(36)26-27(21-11-14-24(40-3)25(16-21)41-4)35(31(38)29(26)37)33-34-19(2)30(44-33)32(39)42-5/h6-16,27,36H,17H2,1-5H3/b28-26+/t27-/m0/s1.

What are the key properties of methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 614.68 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98339106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).