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

C22H22N2O7S — CID 16912721

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

methyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 16912721) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is methyl 2-[2-[2-(2,4-dimethoxyphenyl)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-(2,4-dimethoxyphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 16912721
• Molecular Formula: C22H22N2O7S
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.11
• IUPAC Name: methyl 2-[2-[2-(2,4-dimethoxyphenyl)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)Cc2ccc(OC)cc2OC)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C22H22N2O7S/c1-27-14-5-4-13(16(9-14)28-2)8-20(25)23-22-24(12-21(26)29-3)15-10-17-18(11-19(15)32-22)31-7-6-30-17/h4-5,9-11H,6-8,12H2,1-3H3/b23-22-
• InChIKey: QXWRGIUTPQVONZ-FCQUAONHSA-N
• XLogP: 2.33
• TPSA: 97.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(2,4-dimethoxyphenyl)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-(2,4-dimethoxyphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 16912721) is methyl 2-[2-[2-(2,4-dimethoxyphenyl)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-(2,4-dimethoxyphenyl)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-(2,4-dimethoxyphenyl)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)Cc2ccc(OC)cc2OC)sc2cc3c(cc21)OCCO3.

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

The InChIKey is QXWRGIUTPQVONZ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-27-14-5-4-13(16(9-14)28-2)8-20(25)23-22-24(12-21(26)29-3)15-10-17-18(11-19(15)32-22)31-7-6-30-17/h4-5,9-11H,6-8,12H2,1-3H3/b23-22-.

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

methyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 458.49 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 16912721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).