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

C21H20N2O7S2 — CID 41004958

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

methyl 2-[2-(2-ethylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 41004958) has the molecular formula C21H20N2O7S2 and a molecular weight of 476.53 g/mol. Its IUPAC name is methyl 2-[2-(2-ethylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2-ethylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 41004958
• Molecular Formula: C21H20N2O7S2
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.07
• IUPAC Name: methyl 2-[2-(2-ethylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: CCS(=O)(=O)c1ccccc1C(=O)/N=c1\sc2cc3c(cc2n1CC(=O)OC)OCCO3
• InChI: InChI=1S/C21H20N2O7S2/c1-3-32(26,27)18-7-5-4-6-13(18)20(25)22-21-23(12-19(24)28-2)14-10-15-16(11-17(14)31-21)30-9-8-29-15/h4-7,10-11H,3,8-9,12H2,1-2H3/b22-21-
• InChIKey: WCSZPXXNNFQCNN-DQRAZIAOSA-N
• XLogP: 2.18
• TPSA: 113.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(2-ethylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 41004958) is methyl 2-[2-(2-ethylsulfonylbenzoyl)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-ethylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(2-ethylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is CCS(=O)(=O)c1ccccc1C(=O)/N=c1\sc2cc3c(cc2n1CC(=O)OC)OCCO3.

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

The InChIKey is WCSZPXXNNFQCNN-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O7S2/c1-3-32(26,27)18-7-5-4-6-13(18)20(25)22-21-23(12-19(24)28-2)14-10-15-16(11-17(14)31-21)30-9-8-29-15/h4-7,10-11H,3,8-9,12H2,1-2H3/b22-21-.

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

methyl 2-[2-(2-ethylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 476.53 g/mol, XLogP of 2.18, 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-ethylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41004958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).