methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate

C21H19N3O6S — CID 41223918

About methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41223918) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41223918
• Molecular Formula: C21H19N3O6S
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.10
• IUPAC Name: methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(NC(C)=O)ccc21
• InChI: InChI=1S/C21H19N3O6S/c1-12(25)22-13-7-8-14-18(9-13)31-21(24(14)10-19(26)28-2)23-20(27)17-11-29-15-5-3-4-6-16(15)30-17/h3-9,17H,10-11H2,1-2H3,(H,22,25)/b23-21-/t17-/m1/s1
• InChIKey: WQLRDDRJIVJHHP-JEBJBBSMSA-N
• XLogP: 2.10
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate (CID 41223918) is methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(NC(C)=O)ccc21.

What is the InChIKey of methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is WQLRDDRJIVJHHP-JEBJBBSMSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-12(25)22-13-7-8-14-18(9-13)31-21(24(14)10-19(26)28-2)23-20(27)17-11-29-15-5-3-4-6-16(15)30-17/h3-9,17H,10-11H2,1-2H3,(H,22,25)/b23-21-/t17-/m1/s1.

What are the key properties of methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 441.47 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41223918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).