methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C23H24N2O6S — CID 43940134

About methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 43940134) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 43940134
• Molecular Formula: C23H24N2O6S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.14
• IUPAC Name: methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)COc2ccc(C(C)C)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C23H24N2O6S/c1-14(2)15-4-6-16(7-5-15)31-13-21(26)24-23-25(12-22(27)28-3)17-10-18-19(11-20(17)32-23)30-9-8-29-18/h4-7,10-11,14H,8-9,12-13H2,1-3H3/b24-23-
• InChIKey: JATSUSJVYDKFOX-VHXPQNKSSA-N
• XLogP: 3.28
• TPSA: 88.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 43940134) is methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)COc2ccc(C(C)C)cc2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is JATSUSJVYDKFOX-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-14(2)15-4-6-16(7-5-15)31-13-21(26)24-23-25(12-22(27)28-3)17-10-18-19(11-20(17)32-23)30-9-8-29-18/h4-7,10-11,14H,8-9,12-13H2,1-3H3/b24-23-.

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

methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 456.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).