ethyl 2-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C25H20Cl2N2O5S — CID 98334132

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

ethyl 2-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98334132) has the molecular formula C25H20Cl2N2O5S and a molecular weight of 531.42 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98334132
• Molecular Formula: C25H20Cl2N2O5S
• Molecular Weight: 531.42 g/mol
• Exact Mass: 530.05
• IUPAC Name: ethyl 2-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2Cl)nc1C
• InChI: InChI=1S/C25H20Cl2N2O5S/c1-4-34-24(33)22-13(3)28-25(35-22)29-19(16-10-9-15(26)11-17(16)27)18(21(31)23(29)32)20(30)14-7-5-12(2)6-8-14/h5-11,19,30H,4H2,1-3H3/t19-/m0/s1
• InChIKey: STRPWILKWKRETP-IBGZPJMESA-N
• XLogP: 5.87
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.42
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98334132) is ethyl 2-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2Cl)nc1C.

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

The InChIKey is STRPWILKWKRETP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20Cl2N2O5S/c1-4-34-24(33)22-13(3)28-25(35-22)29-19(16-10-9-15(26)11-17(16)27)18(21(31)23(29)32)20(30)14-7-5-12(2)6-8-14/h5-11,19,30H,4H2,1-3H3/t19-/m0/s1.

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

ethyl 2-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 531.42 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98334132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).