ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate

C20H17N3O7S — CID 5187239

About ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 5187239) has the molecular formula C20H17N3O7S and a molecular weight of 443.44 g/mol. Its IUPAC name is ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 5187239
• Molecular Formula: C20H17N3O7S
• Molecular Weight: 443.44 g/mol
• Exact Mass: 443.08
• IUPAC Name: ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C20H17N3O7S/c1-2-28-18(24)10-22-13-8-7-12(23(26)27)9-17(13)31-20(22)21-19(25)16-11-29-14-5-3-4-6-15(14)30-16/h3-9,16H,2,10-11H2,1H3/b21-20-
• InChIKey: GZOQETDYNFGXCF-MRCUWXFGSA-N
• XLogP: 2.44
• TPSA: 122.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.44
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate (CID 5187239) is ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate?

The InChIKey is GZOQETDYNFGXCF-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H17N3O7S/c1-2-28-18(24)10-22-13-8-7-12(23(26)27)9-17(13)31-20(22)21-19(25)16-11-29-14-5-3-4-6-15(14)30-16/h3-9,16H,2,10-11H2,1H3/b21-20-.

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

ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 443.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5187239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).