ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

C22H24N6O7S — CID 43979662

About ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 43979662) has the molecular formula C22H24N6O7S and a molecular weight of 516.54 g/mol. Its IUPAC name is ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43979662
• Molecular Formula: C22H24N6O7S
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.14
• IUPAC Name: ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C22H24N6O7S/c1-6-35-17(30)10-28-12-7-13(33-4)14(34-5)8-15(12)36-21(28)24-16(29)9-27-11-23-19-18(27)20(31)26(3)22(32)25(19)2/h7-8,11H,6,9-10H2,1-5H3/b24-21-
• InChIKey: BISUYZKUPPLTCF-FLFQWRMESA-N
• XLogP: 0.16
• TPSA: 140.94 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 43979662) is ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2cc(OC)c(OC)cc21.

What is the InChIKey of ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is BISUYZKUPPLTCF-FLFQWRMESA-N. The full InChI is InChI=1S/C22H24N6O7S/c1-6-35-17(30)10-28-12-7-13(33-4)14(34-5)8-15(12)36-21(28)24-16(29)9-27-11-23-19-18(27)20(31)26(3)22(32)25(19)2/h7-8,11H,6,9-10H2,1-5H3/b24-21-.

What are the key properties of ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 516.54 g/mol, XLogP of 0.16, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43979662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).