ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C30H32N2O6S — CID 3408833

About ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3408833) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3408833
• Molecular Formula: C30H32N2O6S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.20
• IUPAC Name: ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCCOc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1
• InChI: InChI=1S/C30H32N2O6S/c1-5-7-8-16-38-22-11-9-10-21(17-22)24-23(25(33)20-14-12-18(3)13-15-20)26(34)28(35)32(24)30-31-19(4)27(39-30)29(36)37-6-2/h9-15,17,24,33H,5-8,16H2,1-4H3
• InChIKey: PSKSFFBQPUSBPZ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	6.13
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': 'Aliphatic_long_chain', '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-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3408833) is ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCOc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1.

What is the InChIKey of ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is PSKSFFBQPUSBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-5-7-8-16-38-22-11-9-10-21(17-22)24-23(25(33)20-14-12-18(3)13-15-20)26(34)28(35)32(24)30-31-19(4)27(39-30)29(36)37-6-2/h9-15,17,24,33H,5-8,16H2,1-4H3.

What are the key properties of ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 548.66 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3408833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).