methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate

C20H18N2O5S — CID 7541068

About methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate

methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (PubChem CID 7541068) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• PubChem CID: 7541068
• Molecular Formula: C20H18N2O5S
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.09
• IUPAC Name: methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• SMILES: COC(=O)CCn1/c(=N/C(=O)c2ccccc2C)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C20H18N2O5S/c1-12-5-3-4-6-13(12)19(24)21-20-22(8-7-18(23)25-2)14-9-15-16(27-11-26-15)10-17(14)28-20/h3-6,9-10H,7-8,11H2,1-2H3/b21-20-
• InChIKey: JHDAMQONBWQBNW-MRCUWXFGSA-N
• XLogP: 3.04
• 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	398.44
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (CID 7541068) is methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

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

The canonical SMILES for methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)c2ccccc2C)sc2cc3c(cc21)OCO3.

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

The InChIKey is JHDAMQONBWQBNW-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-12-5-3-4-6-13(12)19(24)21-20-22(8-7-18(23)25-2)14-9-15-16(27-11-26-15)10-17(14)28-20/h3-6,9-10H,7-8,11H2,1-2H3/b21-20-.

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

methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate has a molecular weight of 398.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is sourced from PubChem (CID 7541068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).