ethyl 2-[2-(3-bromobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C20H17BrN2O5S — CID 16821966

About ethyl 2-[2-(3-bromobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

ethyl 2-[2-(3-bromobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 16821966) has the molecular formula C20H17BrN2O5S and a molecular weight of 477.34 g/mol. Its IUPAC name is ethyl 2-[2-(3-bromobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(3-bromobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 16821966
• Molecular Formula: C20H17BrN2O5S
• Molecular Weight: 477.34 g/mol
• Exact Mass: 476.00
• IUPAC Name: ethyl 2-[2-(3-bromobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C20H17BrN2O5S/c1-2-26-18(24)11-23-14-9-15-16(28-7-6-27-15)10-17(14)29-20(23)22-19(25)12-4-3-5-13(21)8-12/h3-5,8-10H,2,6-7,11H2,1H3/b22-20-
• InChIKey: SVXBKQKVYRANAV-XDOYNYLZSA-N
• XLogP: 3.54
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.34
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-(3-bromobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 16821966) is ethyl 2-[2-(3-bromobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-(3-bromobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is SVXBKQKVYRANAV-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17BrN2O5S/c1-2-26-18(24)11-23-14-9-15-16(28-7-6-27-15)10-17(14)29-20(23)22-19(25)12-4-3-5-13(21)8-12/h3-5,8-10H,2,6-7,11H2,1H3/b22-20-.

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

ethyl 2-[2-(3-bromobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 477.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(3-bromobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 16821966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).