ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

C23H24N2O6S — CID 43940757

About ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 43940757) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• PubChem CID: 43940757
• Molecular Formula: C23H24N2O6S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.14
• IUPAC Name: ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)COc2ccc(C(C)C)cc2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C23H24N2O6S/c1-4-28-22(27)11-25-17-9-18-19(31-13-30-18)10-20(17)32-23(25)24-21(26)12-29-16-7-5-15(6-8-16)14(2)3/h5-10,14H,4,11-13H2,1-3H3/b24-23-
• InChIKey: KKQRGODJJLTZLM-VHXPQNKSSA-N
• XLogP: 3.62
• TPSA: 88.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

The IUPAC name of ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 43940757) is ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

What is the SMILES notation for ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

The canonical SMILES for ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)COc2ccc(C(C)C)cc2)sc2cc3c(cc21)OCO3.

What is the InChIKey of ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

The InChIKey is KKQRGODJJLTZLM-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-4-28-22(27)11-25-17-9-18-19(31-13-30-18)10-20(17)32-23(25)24-21(26)12-29-16-7-5-15(6-8-16)14(2)3/h5-10,14H,4,11-13H2,1-3H3/b24-23-.

What are the key properties of ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 456.52 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 43940757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).