ethyl 2-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C28H27FN2O7S — CID 98128814

About ethyl 2-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98128814) has the molecular formula C28H27FN2O7S and a molecular weight of 554.60 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98128814
• Molecular Formula: C28H27FN2O7S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.15
• IUPAC Name: ethyl 2-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)[C@H]2c2ccc(OCC)c(OC)c2)nc1C
• InChI: InChI=1S/C28H27FN2O7S/c1-6-37-19-11-10-16(13-20(19)36-5)22-21(23(32)17-9-8-14(3)18(29)12-17)24(33)26(34)31(22)28-30-15(4)25(39-28)27(35)38-7-2/h8-13,22,32H,6-7H2,1-5H3/t22-/m1/s1
• InChIKey: AEBVRDYQGNCHNB-JOCHJYFZSA-N
• XLogP: 5.11
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98128814) is ethyl 2-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

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

What is the InChIKey of ethyl 2-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is AEBVRDYQGNCHNB-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27FN2O7S/c1-6-37-19-11-10-16(13-20(19)36-5)22-21(23(32)17-9-8-14(3)18(29)12-17)24(33)26(34)31(22)28-30-15(4)25(39-28)27(35)38-7-2/h8-13,22,32H,6-7H2,1-5H3/t22-/m1/s1.

What are the key properties of ethyl 2-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 554.60 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98128814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).