methyl 2-[5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C28H23Cl2N5O8S — CID 3997774

About methyl 2-[5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

methyl 2-[5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 3997774) has the molecular formula C28H23Cl2N5O8S and a molecular weight of 660.49 g/mol. Its IUPAC name is methyl 2-[5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 3997774
• Molecular Formula: C28H23Cl2N5O8S
• Molecular Weight: 660.49 g/mol
• Exact Mass: 659.06
• IUPAC Name: methyl 2-[5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: COC(=O)CN1C(=O)SC(=Cc2ccc(Oc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(Cl)cc3Cl)c(OC)c2)C1=O
• InChI: InChI=1S/C28H23Cl2N5O8S/c1-32-23-22(25(38)33(2)27(32)39)34(12-15-6-7-16(29)11-17(15)30)26(31-23)43-18-8-5-14(9-19(18)41-3)10-20-24(37)35(28(40)44-20)13-21(36)42-4/h5-11H,12-13H2,1-4H3
• InChIKey: UXJLLPDZNLBROO-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 143.96 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.49
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of methyl 2-[5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 3997774) is methyl 2-[5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for methyl 2-[5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)SC(=Cc2ccc(Oc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(Cl)cc3Cl)c(OC)c2)C1=O.

What is the InChIKey of methyl 2-[5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is UXJLLPDZNLBROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N5O8S/c1-32-23-22(25(38)33(2)27(32)39)34(12-15-6-7-16(29)11-17(15)30)26(31-23)43-18-8-5-14(9-19(18)41-3)10-20-24(37)35(28(40)44-20)13-21(36)42-4/h5-11H,12-13H2,1-4H3.

What are the key properties of methyl 2-[5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

methyl 2-[5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 660.49 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 3997774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).