methyl 2-[3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C24H18ClFN2O6S — CID 3627368

About methyl 2-[3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3627368) has the molecular formula C24H18ClFN2O6S and a molecular weight of 516.93 g/mol. Its IUPAC name is methyl 2-[3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3627368
• Molecular Formula: C24H18ClFN2O6S
• Molecular Weight: 516.93 g/mol
• Exact Mass: 516.06
• IUPAC Name: methyl 2-[3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-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(Cl)c3)C2c2ccc(F)cc2)nc1C
• InChI: InChI=1S/C24H18ClFN2O6S/c1-11-21(23(32)34-3)35-24(27-11)28-18(12-4-7-14(26)8-5-12)17(20(30)22(28)31)19(29)13-6-9-16(33-2)15(25)10-13/h4-10,18,29H,1-3H3
• InChIKey: CEDGFQQBHCOCRA-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.93
LogP ≤ 5	4.67
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-[3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3627368) is methyl 2-[3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-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(Cl)c3)C2c2ccc(F)cc2)nc1C.

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

The InChIKey is CEDGFQQBHCOCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O6S/c1-11-21(23(32)34-3)35-24(27-11)28-18(12-4-7-14(26)8-5-12)17(20(30)22(28)31)19(29)13-6-9-16(33-2)15(25)10-13/h4-10,18,29H,1-3H3.

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

methyl 2-[3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 516.93 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3627368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).