methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C29H30N2O8S — CID 18812165

About methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18812165) has the molecular formula C29H30N2O8S and a molecular weight of 566.63 g/mol. Its IUPAC name is methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 18812165
• Molecular Formula: C29H30N2O8S
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.17
• IUPAC Name: methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2cc(OC)ccc2OC)cc1
• InChI: InChI=1S/C29H30N2O8S/c1-6-7-14-39-18-10-8-17(9-11-18)24(32)22-23(20-15-19(36-3)12-13-21(20)37-4)31(27(34)25(22)33)29-30-16(2)26(40-29)28(35)38-5/h8-13,15,23,32H,6-7,14H2,1-5H3/b24-22+
• InChIKey: DJBZXMSCAUXTME-ZNTNEXAZSA-N
• XLogP: 5.06
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 18812165) is methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2cc(OC)ccc2OC)cc1.

What is the InChIKey of methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is DJBZXMSCAUXTME-ZNTNEXAZSA-N. The full InChI is InChI=1S/C29H30N2O8S/c1-6-7-14-39-18-10-8-17(9-11-18)24(32)22-23(20-15-19(36-3)12-13-21(20)37-4)31(27(34)25(22)33)29-30-16(2)26(40-29)28(35)38-5/h8-13,15,23,32H,6-7,14H2,1-5H3/b24-22+.

What are the key properties of methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 566.63 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18812165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).