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

C25H20Cl2N2O6S — CID 98386723

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

methyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98386723) has the molecular formula C25H20Cl2N2O6S and a molecular weight of 547.42 g/mol. Its IUPAC name is methyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98386723
• Molecular Formula: C25H20Cl2N2O6S
• Molecular Weight: 547.42 g/mol
• Exact Mass: 546.04
• IUPAC Name: methyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(Cl)cc2Cl)nc1C
• InChI: InChI=1S/C25H20Cl2N2O6S/c1-11-9-13(5-8-17(11)34-3)20(30)18-19(15-7-6-14(26)10-16(15)27)29(23(32)21(18)31)25-28-12(2)22(36-25)24(33)35-4/h5-10,19,30H,1-4H3/b20-18+/t19-/m0/s1
• InChIKey: AKCWMBFAULDYHG-WOOAAIBNSA-N
• XLogP: 5.49
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.42
LogP ≤ 5	5.49
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-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98386723) is methyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(Cl)cc2Cl)nc1C.

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

The InChIKey is AKCWMBFAULDYHG-WOOAAIBNSA-N. The full InChI is InChI=1S/C25H20Cl2N2O6S/c1-11-9-13(5-8-17(11)34-3)20(30)18-19(15-7-6-14(26)10-16(15)27)29(23(32)21(18)31)25-28-12(2)22(36-25)24(33)35-4/h5-10,19,30H,1-4H3/b20-18+/t19-/m0/s1.

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

methyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 547.42 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98386723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).