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

C19H15FN2O5S — CID 40508699

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

ethyl 2-[6-(3-fluorobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 40508699) has the molecular formula C19H15FN2O5S and a molecular weight of 402.40 g/mol. Its IUPAC name is ethyl 2-[6-(3-fluorobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-(3-fluorobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• PubChem CID: 40508699
• Molecular Formula: C19H15FN2O5S
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.07
• IUPAC Name: ethyl 2-[6-(3-fluorobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2cccc(F)c2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C19H15FN2O5S/c1-2-25-17(23)9-22-13-7-14-15(27-10-26-14)8-16(13)28-19(22)21-18(24)11-4-3-5-12(20)6-11/h3-8H,2,9-10H2,1H3/b21-19-
• InChIKey: PPCSAXRKLAMIJI-VZCXRCSSSA-N
• XLogP: 2.87
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.40
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[6-(3-fluorobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 40508699) is ethyl 2-[6-(3-fluorobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

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

The canonical SMILES for ethyl 2-[6-(3-fluorobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(F)c2)sc2cc3c(cc21)OCO3.

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

The InChIKey is PPCSAXRKLAMIJI-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H15FN2O5S/c1-2-25-17(23)9-22-13-7-14-15(27-10-26-14)8-16(13)28-19(22)21-18(24)11-4-3-5-12(20)6-11/h3-8H,2,9-10H2,1H3/b21-19-.

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

ethyl 2-[6-(3-fluorobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 402.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-(3-fluorobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 40508699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).