methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C23H26N6O5S — CID 43941372

About methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941372) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43941372
• Molecular Formula: C23H26N6O5S
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.17
• IUPAC Name: methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCc1ccc2c(c1)s/c(=N\C(=O)Cn1cnc3c1c(=O)n(C)c(=O)n3C)n2CC(=O)OC
• InChI: InChI=1S/C23H26N6O5S/c1-5-6-7-14-8-9-15-16(10-14)35-22(29(15)12-18(31)34-4)25-17(30)11-28-13-24-20-19(28)21(32)27(3)23(33)26(20)2/h8-10,13H,5-7,11-12H2,1-4H3/b25-22-
• InChIKey: BMEZDIAOIRXVJP-LVWGJNHUSA-N
• XLogP: 1.09
• TPSA: 122.48 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43941372) is methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is CCCCc1ccc2c(c1)s/c(=N\C(=O)Cn1cnc3c1c(=O)n(C)c(=O)n3C)n2CC(=O)OC.

What is the InChIKey of methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is BMEZDIAOIRXVJP-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-5-6-7-14-8-9-15-16(10-14)35-22(29(15)12-18(31)34-4)25-17(30)11-28-13-24-20-19(28)21(32)27(3)23(33)26(20)2/h8-10,13H,5-7,11-12H2,1-4H3/b25-22-.

What are the key properties of methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 498.57 g/mol, XLogP of 1.09, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-butyl-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).