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

C21H18N2O6S — CID 41006524

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

methyl 2-[2-(4-acetylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 41006524) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is methyl 2-[2-(4-acetylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(4-acetylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 41006524
• Molecular Formula: C21H18N2O6S
• Molecular Weight: 426.45 g/mol
• Exact Mass: 426.09
• IUPAC Name: methyl 2-[2-(4-acetylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C21H18N2O6S/c1-12(24)13-3-5-14(6-4-13)20(26)22-21-23(11-19(25)27-2)15-9-16-17(10-18(15)30-21)29-8-7-28-16/h3-6,9-10H,7-8,11H2,1-2H3/b22-21-
• InChIKey: COCIHWCVYSNWGA-DQRAZIAOSA-N
• XLogP: 2.59
• TPSA: 96.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.45
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(4-acetylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 41006524) is methyl 2-[2-(4-acetylbenzoyl)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-(4-acetylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(4-acetylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is COCIHWCVYSNWGA-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-12(24)13-3-5-14(6-4-13)20(26)22-21-23(11-19(25)27-2)15-9-16-17(10-18(15)30-21)29-8-7-28-16/h3-6,9-10H,7-8,11H2,1-2H3/b22-21-.

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

methyl 2-[2-(4-acetylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 426.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(4-acetylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41006524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).