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

C20H18N2O7S2 — CID 40952121

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

methyl 2-[2-(2-methylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 40952121) has the molecular formula C20H18N2O7S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl 2-[2-(2-methylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2-methylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 40952121
• Molecular Formula: C20H18N2O7S2
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.06
• IUPAC Name: methyl 2-[2-(2-methylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C20H18N2O7S2/c1-27-18(23)11-22-13-9-14-15(29-8-7-28-14)10-16(13)30-20(22)21-19(24)12-5-3-4-6-17(12)31(2,25)26/h3-6,9-10H,7-8,11H2,1-2H3/b21-20-
• InChIKey: JTWNONPIYAPRCN-MRCUWXFGSA-N
• XLogP: 1.79
• TPSA: 113.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(2-methylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 40952121) is methyl 2-[2-(2-methylsulfonylbenzoyl)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-methylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(2-methylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc3c(cc21)OCCO3.

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

The InChIKey is JTWNONPIYAPRCN-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H18N2O7S2/c1-27-18(23)11-22-13-9-14-15(29-8-7-28-14)10-16(13)30-20(22)21-19(24)12-5-3-4-6-17(12)31(2,25)26/h3-6,9-10H,7-8,11H2,1-2H3/b21-20-.

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

methyl 2-[2-(2-methylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 462.51 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2-methylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 40952121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).