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

C27H26N2O6S — CID 18812130

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

methyl 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18812130) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is methyl 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 18812130
• Molecular Formula: C27H26N2O6S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.15
• IUPAC Name: methyl 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-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)C2c2ccc(C)cc2)nc1C
• InChI: InChI=1S/C27H26N2O6S/c1-14(2)35-19-12-10-18(11-13-19)22(30)20-21(17-8-6-15(3)7-9-17)29(25(32)23(20)31)27-28-16(4)24(36-27)26(33)34-5/h6-14,21,30H,1-5H3/b22-20+
• InChIKey: RJJLRDZFKNNAFT-LSDHQDQOSA-N
• XLogP: 4.96
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	4.96
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-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 18812130) is methyl 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-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)C2c2ccc(C)cc2)nc1C.

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

The InChIKey is RJJLRDZFKNNAFT-LSDHQDQOSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-14(2)35-19-12-10-18(11-13-19)22(30)20-21(17-8-6-15(3)7-9-17)29(25(32)23(20)31)27-28-16(4)24(36-27)26(33)34-5/h6-14,21,30H,1-5H3/b22-20+.

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

methyl 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18812130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).