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

C34H30N2O8S — CID 98188414

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

prop-2-enyl 2-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98188414) has the molecular formula C34H30N2O8S and a molecular weight of 626.69 g/mol. Its IUPAC name is prop-2-enyl 2-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98188414
• Molecular Formula: C34H30N2O8S
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.17
• IUPAC Name: prop-2-enyl 2-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-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(O)c(OC)c2)nc1C
• InChI: InChI=1S/C34H30N2O8S/c1-5-15-43-33(41)31-20(3)35-34(45-31)36-28(22-11-13-24(37)26(17-22)42-4)27(30(39)32(36)40)29(38)23-12-14-25(19(2)16-23)44-18-21-9-7-6-8-10-21/h5-14,16-17,28,37-38H,1,15,18H2,2-4H3/b29-27+/t28-/m0/s1
• InChIKey: OUDMSEHDFGOIQX-TXTDGAROSA-N
• XLogP: 6.02
• TPSA: 135.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
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': '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-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98188414) is prop-2-enyl 2-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-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 prop-2-enyl 2-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-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(O)c(OC)c2)nc1C.

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

The InChIKey is OUDMSEHDFGOIQX-TXTDGAROSA-N. The full InChI is InChI=1S/C34H30N2O8S/c1-5-15-43-33(41)31-20(3)35-34(45-31)36-28(22-11-13-24(37)26(17-22)42-4)27(30(39)32(36)40)29(38)23-12-14-25(19(2)16-23)44-18-21-9-7-6-8-10-21/h5-14,16-17,28,37-38H,1,15,18H2,2-4H3/b29-27+/t28-/m0/s1.

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

prop-2-enyl 2-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 626.69 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98188414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).