ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate

C20H17BrN2O5S — CID 41134945

About ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate

ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (PubChem CID 41134945) has the molecular formula C20H17BrN2O5S and a molecular weight of 477.34 g/mol. Its IUPAC name is ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• PubChem CID: 41134945
• Molecular Formula: C20H17BrN2O5S
• Molecular Weight: 477.34 g/mol
• Exact Mass: 476.00
• IUPAC Name: ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• SMILES: CCOC(=O)CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C20H17BrN2O5S/c1-2-26-18(24)7-8-23-14-9-15-16(28-11-27-15)10-17(14)29-20(23)22-19(25)12-3-5-13(21)6-4-12/h3-6,9-10H,2,7-8,11H2,1H3/b22-20-
• InChIKey: GEONRTGVLZXYHF-XDOYNYLZSA-N
• XLogP: 3.89
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.34
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (CID 41134945) is ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

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

The canonical SMILES for ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc3c(cc21)OCO3.

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

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

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

ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate has a molecular weight of 477.34 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is sourced from PubChem (CID 41134945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).