methyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C25H18Cl2N4O5S — CID 5269355

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

methyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5269355) has the molecular formula C25H18Cl2N4O5S and a molecular weight of 557.42 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 5269355
• Molecular Formula: C25H18Cl2N4O5S
• Molecular Weight: 557.42 g/mol
• Exact Mass: 556.04
• IUPAC Name: methyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3c(C)nc4ccccn34)C2c2ccc(Cl)c(Cl)c2)nc1C
• InChI: InChI=1S/C25H18Cl2N4O5S/c1-11-18(30-9-5-4-6-16(30)28-11)20(32)17-19(13-7-8-14(26)15(27)10-13)31(23(34)21(17)33)25-29-12(2)22(37-25)24(35)36-3/h4-10,19,32H,1-3H3
• InChIKey: CGXXRYDWBKAMIT-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.42
LogP ≤ 5	5.13
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 methyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5269355) is methyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3c(C)nc4ccccn34)C2c2ccc(Cl)c(Cl)c2)nc1C.

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

The InChIKey is CGXXRYDWBKAMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O5S/c1-11-18(30-9-5-4-6-16(30)28-11)20(32)17-19(13-7-8-14(26)15(27)10-13)31(23(34)21(17)33)25-29-12(2)22(37-25)24(35)36-3/h4-10,19,32H,1-3H3.

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

methyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 557.42 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5269355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).