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

C21H19ClN2O5S — CID 43941150

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

ethyl 2-[6-chloro-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941150) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-chloro-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43941150
• Molecular Formula: C21H19ClN2O5S
• Molecular Weight: 446.91 g/mol
• Exact Mass: 446.07
• IUPAC Name: ethyl 2-[6-chloro-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)C2Oc3ccccc3OC2C)sc2cc(Cl)ccc21
• InChI: InChI=1S/C21H19ClN2O5S/c1-3-27-18(25)11-24-14-9-8-13(22)10-17(14)30-21(24)23-20(26)19-12(2)28-15-6-4-5-7-16(15)29-19/h4-10,12,19H,3,11H2,1-2H3/b23-21-
• InChIKey: BLCQYFJWKNDYOL-LNVKXUELSA-N
• XLogP: 3.58
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.91
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[6-chloro-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43941150) is ethyl 2-[6-chloro-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[6-chloro-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C2Oc3ccccc3OC2C)sc2cc(Cl)ccc21.

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

The InChIKey is BLCQYFJWKNDYOL-LNVKXUELSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-3-27-18(25)11-24-14-9-8-13(22)10-17(14)30-21(24)23-20(26)19-12(2)28-15-6-4-5-7-16(15)29-19/h4-10,12,19H,3,11H2,1-2H3/b23-21-.

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

ethyl 2-[6-chloro-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 446.91 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-chloro-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).