ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C27H26N2O8S — CID 94482137

About ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 94482137) has the molecular formula C27H26N2O8S and a molecular weight of 538.58 g/mol. Its IUPAC name is ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 94482137
• Molecular Formula: C27H26N2O8S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.14
• IUPAC Name: ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C
• InChI: InChI=1S/C27H26N2O8S/c1-6-37-26(34)24-14(3)28-27(38-24)29-21(15-7-9-17(30)19(12-15)36-5)20(23(32)25(29)33)22(31)16-8-10-18(35-4)13(2)11-16/h7-12,21,30-31H,6H2,1-5H3/t21-/m0/s1
• InChIKey: WHDKIRGJAJBMOP-NRFANRHFSA-N
• XLogP: 4.29
• TPSA: 135.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.29
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 94482137) is ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C.

What is the InChIKey of ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is WHDKIRGJAJBMOP-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26N2O8S/c1-6-37-26(34)24-14(3)28-27(38-24)29-21(15-7-9-17(30)19(12-15)36-5)20(23(32)25(29)33)22(31)16-8-10-18(35-4)13(2)11-16/h7-12,21,30-31H,6H2,1-5H3/t21-/m0/s1.

What are the key properties of ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 538.58 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 94482137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).