ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C32H34N2O8S — CID 98128580

About ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98128580) has the molecular formula C32H34N2O8S and a molecular weight of 606.70 g/mol. Its IUPAC name is ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98128580
• Molecular Formula: C32H34N2O8S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.20
• IUPAC Name: ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOc1ccc([C@H]2C(=C(O)c3ccc(OCCCC)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC
• InChI: InChI=1S/C32H34N2O8S/c1-6-9-17-41-22-13-10-20(11-14-22)27(35)25-26(21-12-15-23(42-16-7-2)24(18-21)39-5)34(30(37)28(25)36)32-33-19(4)29(43-32)31(38)40-8-3/h7,10-15,18,26,35H,2,6,8-9,16-17H2,1,3-5H3/t26-/m0/s1
• InChIKey: DYDYAQODMVZXBO-SANMLTNESA-N
• XLogP: 6.01
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
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': 'Aliphatic_long_chain', '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 ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98128580) is ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOc1ccc([C@H]2C(=C(O)c3ccc(OCCCC)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC.

What is the InChIKey of ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is DYDYAQODMVZXBO-SANMLTNESA-N. The full InChI is InChI=1S/C32H34N2O8S/c1-6-9-17-41-22-13-10-20(11-14-22)27(35)25-26(21-12-15-23(42-16-7-2)24(18-21)39-5)34(30(37)28(25)36)32-33-19(4)29(43-32)31(38)40-8-3/h7,10-15,18,26,35H,2,6,8-9,16-17H2,1,3-5H3/t26-/m0/s1.

What are the key properties of ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 606.70 g/mol, XLogP of 6.01, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98128580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).