methyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H22Cl2N2O6S — CID 18812244

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

methyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18812244) has the molecular formula C26H22Cl2N2O6S and a molecular weight of 561.44 g/mol. Its IUPAC name is methyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 18812244
• Molecular Formula: C26H22Cl2N2O6S
• Molecular Weight: 561.44 g/mol
• Exact Mass: 560.06
• IUPAC Name: methyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C26H22Cl2N2O6S/c1-4-11-36-16-8-5-14(6-9-16)21(31)19-20(17-10-7-15(27)12-18(17)28)30(24(33)22(19)32)26-29-13(2)23(37-26)25(34)35-3/h5-10,12,20,31H,4,11H2,1-3H3/b21-19+
• InChIKey: JIGGYIPQLHABIR-XUTLUUPISA-N
• XLogP: 5.96
• 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	561.44
LogP ≤ 5	5.96
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)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 18812244) is methyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is JIGGYIPQLHABIR-XUTLUUPISA-N. The full InChI is InChI=1S/C26H22Cl2N2O6S/c1-4-11-36-16-8-5-14(6-9-16)21(31)19-20(17-10-7-15(27)12-18(17)28)30(24(33)22(19)32)26-29-13(2)23(37-26)25(34)35-3/h5-10,12,20,31H,4,11H2,1-3H3/b21-19+.

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

methyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 561.44 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18812244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).