prop-2-enyl 2-[(2R,3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C34H30N2O6S — CID 98188299

About prop-2-enyl 2-[(2R,3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[(2R,3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98188299) has the molecular formula C34H30N2O6S and a molecular weight of 594.69 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(2R,3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98188299
• Molecular Formula: C34H30N2O6S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.18
• IUPAC Name: prop-2-enyl 2-[(2R,3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C
• InChI: InChI=1S/C34H30N2O6S/c1-5-17-41-33(40)31-22(4)35-34(43-31)36-28(24-13-11-20(2)12-14-24)27(30(38)32(36)39)29(37)25-15-16-26(21(3)18-25)42-19-23-9-7-6-8-10-23/h5-16,18,28,37H,1,17,19H2,2-4H3/b29-27+/t28-/m1/s1
• InChIKey: CAZODXHWYGAACF-DFXXOVSGSA-N
• XLogP: 6.62
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of prop-2-enyl 2-[(2R,3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98188299) is prop-2-enyl 2-[(2R,3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[(2R,3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C.

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

The InChIKey is CAZODXHWYGAACF-DFXXOVSGSA-N. The full InChI is InChI=1S/C34H30N2O6S/c1-5-17-41-33(40)31-22(4)35-34(43-31)36-28(24-13-11-20(2)12-14-24)27(30(38)32(36)39)29(37)25-15-16-26(21(3)18-25)42-19-23-9-7-6-8-10-23/h5-16,18,28,37H,1,17,19H2,2-4H3/b29-27+/t28-/m1/s1.

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

prop-2-enyl 2-[(2R,3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 594.69 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(2R,3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98188299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).