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

C21H20N2O7S — CID 41006741

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

methyl 2-[2-(2,6-dimethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 41006741) has the molecular formula C21H20N2O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is methyl 2-[2-(2,6-dimethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2,6-dimethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 41006741
• Molecular Formula: C21H20N2O7S
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.10
• IUPAC Name: methyl 2-[2-(2,6-dimethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2c(OC)cccc2OC)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C21H20N2O7S/c1-26-13-5-4-6-14(27-2)19(13)20(25)22-21-23(11-18(24)28-3)12-9-15-16(10-17(12)31-21)30-8-7-29-15/h4-6,9-10H,7-8,11H2,1-3H3/b22-21-
• InChIKey: FYNSDPBQHRUGND-DQRAZIAOSA-N
• XLogP: 2.41
• TPSA: 97.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(2,6-dimethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 41006741) is methyl 2-[2-(2,6-dimethoxybenzoyl)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-(2,6-dimethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(2,6-dimethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2c(OC)cccc2OC)sc2cc3c(cc21)OCCO3.

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

The InChIKey is FYNSDPBQHRUGND-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O7S/c1-26-13-5-4-6-14(27-2)19(13)20(25)22-21-23(11-18(24)28-3)12-9-15-16(10-17(12)31-21)30-8-7-29-15/h4-6,9-10H,7-8,11H2,1-3H3/b22-21-.

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

methyl 2-[2-(2,6-dimethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 444.47 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2,6-dimethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41006741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).