ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

C21H20N2O6S — CID 41007243

About ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 41007243) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• PubChem CID: 41007243
• Molecular Formula: C21H20N2O6S
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.10
• IUPAC Name: ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(OCC)cc2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C21H20N2O6S/c1-3-26-14-7-5-13(6-8-14)20(25)22-21-23(11-19(24)27-4-2)15-9-16-17(29-12-28-16)10-18(15)30-21/h5-10H,3-4,11-12H2,1-2H3/b22-21-
• InChIKey: QTKCLEBSUMDIAO-DQRAZIAOSA-N
• XLogP: 3.13
• TPSA: 88.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

The IUPAC name of ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 41007243) is ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

What is the SMILES notation for ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

The canonical SMILES for ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(OCC)cc2)sc2cc3c(cc21)OCO3.

What is the InChIKey of ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

The InChIKey is QTKCLEBSUMDIAO-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-3-26-14-7-5-13(6-8-14)20(25)22-21-23(11-19(24)27-4-2)15-9-16-17(29-12-28-16)10-18(15)30-21/h5-10H,3-4,11-12H2,1-2H3/b22-21-.

What are the key properties of ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 428.47 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 41007243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).