methyl 3-[2-(2-phenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

C21H20N2O5S — CID 7541224

About methyl 3-[2-(2-phenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

methyl 3-[2-(2-phenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (PubChem CID 7541224) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 3-[2-(2-phenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-(2-phenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• PubChem CID: 7541224
• Molecular Formula: C21H20N2O5S
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.11
• IUPAC Name: methyl 3-[2-(2-phenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• SMILES: COC(=O)CCn1/c(=N/C(=O)Cc2ccccc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C21H20N2O5S/c1-26-20(25)7-8-23-15-12-16-17(28-10-9-27-16)13-18(15)29-21(23)22-19(24)11-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3/b22-21-
• InChIKey: PMXPDBYOQFBOTF-DQRAZIAOSA-N
• XLogP: 2.71
• 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	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2-(2-phenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (CID 7541224) is methyl 3-[2-(2-phenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

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

The canonical SMILES for methyl 3-[2-(2-phenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)Cc2ccccc2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is PMXPDBYOQFBOTF-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-26-20(25)7-8-23-15-12-16-17(28-10-9-27-16)13-18(15)29-21(23)22-19(24)11-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3/b22-21-.

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

methyl 3-[2-(2-phenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate has a molecular weight of 412.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(2-phenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is sourced from PubChem (CID 7541224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).