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

C29H30N2O7S — CID 6123620

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

ethyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6123620) has the molecular formula C29H30N2O7S and a molecular weight of 550.63 g/mol. Its IUPAC name is ethyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6123620
• Molecular Formula: C29H30N2O7S
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.18
• IUPAC Name: ethyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3C)C2c2ccc(OCC)c(OC)c2)nc1C
• InChI: InChI=1S/C29H30N2O7S/c1-7-37-20-12-11-18(14-21(20)36-6)23-22(24(32)19-13-15(3)9-10-16(19)4)25(33)27(34)31(23)29-30-17(5)26(39-29)28(35)38-8-2/h9-14,23,32H,7-8H2,1-6H3/b24-22+
• InChIKey: DCOHVRJGMWPONQ-ZNTNEXAZSA-N
• XLogP: 5.28
• 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	550.63
LogP ≤ 5	5.28
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-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6123620) is ethyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3C)C2c2ccc(OCC)c(OC)c2)nc1C.

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

The InChIKey is DCOHVRJGMWPONQ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C29H30N2O7S/c1-7-37-20-12-11-18(14-21(20)36-6)23-22(24(32)19-13-15(3)9-10-16(19)4)25(33)27(34)31(23)29-30-17(5)26(39-29)28(35)38-8-2/h9-14,23,32H,7-8H2,1-6H3/b24-22+.

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

ethyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 550.63 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6123620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).