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

C21H17N3O5S — CID 41135047

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

ethyl 3-[6-(4-cyanobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (PubChem CID 41135047) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is ethyl 3-[6-(4-cyanobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[6-(4-cyanobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• PubChem CID: 41135047
• Molecular Formula: C21H17N3O5S
• Molecular Weight: 423.45 g/mol
• Exact Mass: 423.09
• IUPAC Name: ethyl 3-[6-(4-cyanobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• SMILES: CCOC(=O)CCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C21H17N3O5S/c1-2-27-19(25)7-8-24-15-9-16-17(29-12-28-16)10-18(15)30-21(24)23-20(26)14-5-3-13(11-22)4-6-14/h3-6,9-10H,2,7-8,12H2,1H3/b23-21-
• InChIKey: UEMJORSPKLXGBH-LNVKXUELSA-N
• XLogP: 3.00
• TPSA: 102.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.45
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[6-(4-cyanobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (CID 41135047) is ethyl 3-[6-(4-cyanobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

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

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

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

The InChIKey is UEMJORSPKLXGBH-LNVKXUELSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-2-27-19(25)7-8-24-15-9-16-17(29-12-28-16)10-18(15)30-21(24)23-20(26)14-5-3-13(11-22)4-6-14/h3-6,9-10H,2,7-8,12H2,1H3/b23-21-.

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

ethyl 3-[6-(4-cyanobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate has a molecular weight of 423.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-(4-cyanobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is sourced from PubChem (CID 41135047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).