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

C21H20N2O5S — CID 7540990

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

ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (PubChem CID 7540990) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• PubChem CID: 7540990
• Molecular Formula: C21H20N2O5S
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.11
• IUPAC Name: ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• SMILES: CCOC(=O)CCn1/c(=N/C(=O)c2ccc(C)cc2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C21H20N2O5S/c1-3-26-19(24)8-9-23-15-10-16-17(28-12-27-16)11-18(15)29-21(23)22-20(25)14-6-4-13(2)5-7-14/h4-7,10-11H,3,8-9,12H2,1-2H3/b22-21-
• InChIKey: OQHGFLNDIJEQCD-DQRAZIAOSA-N
• XLogP: 3.43
• 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	412.47
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (CID 7540990) is ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

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

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

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

The InChIKey is OQHGFLNDIJEQCD-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-3-26-19(24)8-9-23-15-10-16-17(28-12-27-16)11-18(15)29-21(23)22-20(25)14-6-4-13(2)5-7-14/h4-7,10-11H,3,8-9,12H2,1-2H3/b22-21-.

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

ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate has a molecular weight of 412.47 g/mol, XLogP of 3.43, 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-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is sourced from PubChem (CID 7540990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).