methyl 2-[2-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C21H20N2O5S — CID 40508671

About methyl 2-[2-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 40508671) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 2-[2-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 40508671
• Molecular Formula: C21H20N2O5S
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.11
• IUPAC Name: methyl 2-[2-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cc(C)ccc2C)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C21H20N2O5S/c1-12-4-5-13(2)14(8-12)20(25)22-21-23(11-19(24)26-3)15-9-16-17(10-18(15)29-21)28-7-6-27-16/h4-5,8-10H,6-7,11H2,1-3H3/b22-21-
• InChIKey: APVZFVYFFPSTPG-DQRAZIAOSA-N
• XLogP: 3.00
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 40508671) is methyl 2-[2-(2,5-dimethylbenzoyl)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-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(C)ccc2C)sc2cc3c(cc21)OCCO3.

What is the InChIKey of methyl 2-[2-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The InChIKey is APVZFVYFFPSTPG-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-12-4-5-13(2)14(8-12)20(25)22-21-23(11-19(24)26-3)15-9-16-17(10-18(15)29-21)28-7-6-27-16/h4-5,8-10H,6-7,11H2,1-3H3/b22-21-.

What are the key properties of methyl 2-[2-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

methyl 2-[2-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 412.47 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2,5-dimethylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 40508671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).