methyl 2-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-(1-phenylethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C28H28N2O6S — CID 18812197

About methyl 2-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-(1-phenylethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-(1-phenylethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18812197) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is methyl 2-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-(1-phenylethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-(1-phenylethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 18812197
• Molecular Formula: C28H28N2O6S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.17
• IUPAC Name: methyl 2-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-(1-phenylethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)C2C(C)c2ccccc2)nc1C
• InChI: InChI=1S/C28H28N2O6S/c1-15(2)36-20-13-11-19(12-14-20)23(31)21-22(16(3)18-9-7-6-8-10-18)30(26(33)24(21)32)28-29-17(4)25(37-28)27(34)35-5/h6-16,22,31H,1-5H3/b23-21+
• InChIKey: KXUFDEASDGZYQN-XTQSDGFTSA-N
• XLogP: 5.08
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.08
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-(1-phenylethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-(1-phenylethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 18812197) is methyl 2-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-(1-phenylethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-(1-phenylethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-(1-phenylethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)C2C(C)c2ccccc2)nc1C.

What is the InChIKey of methyl 2-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-(1-phenylethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is KXUFDEASDGZYQN-XTQSDGFTSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-15(2)36-20-13-11-19(12-14-20)23(31)21-22(16(3)18-9-7-6-8-10-18)30(26(33)24(21)32)28-29-17(4)25(37-28)27(34)35-5/h6-16,22,31H,1-5H3/b23-21+.

What are the key properties of methyl 2-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-(1-phenylethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-(1-phenylethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-(1-phenylethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18812197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).