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

C21H19FN2O7S2 — CID 41136476

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

methyl 3-[2-[2-(4-fluorophenyl)sulfonylacetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (PubChem CID 41136476) has the molecular formula C21H19FN2O7S2 and a molecular weight of 494.52 g/mol. Its IUPAC name is methyl 3-[2-[2-(4-fluorophenyl)sulfonylacetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-(4-fluorophenyl)sulfonylacetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• PubChem CID: 41136476
• Molecular Formula: C21H19FN2O7S2
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.06
• IUPAC Name: methyl 3-[2-[2-(4-fluorophenyl)sulfonylacetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• SMILES: COC(=O)CCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(F)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C21H19FN2O7S2/c1-29-20(26)6-7-24-15-10-16-17(31-9-8-30-16)11-18(15)32-21(24)23-19(25)12-33(27,28)14-4-2-13(22)3-5-14/h2-5,10-11H,6-9,12H2,1H3/b23-21-
• InChIKey: AZDXOGAFSNRHPB-LNVKXUELSA-N
• XLogP: 2.08
• TPSA: 113.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2-[2-(4-fluorophenyl)sulfonylacetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (CID 41136476) is methyl 3-[2-[2-(4-fluorophenyl)sulfonylacetyl]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-(4-fluorophenyl)sulfonylacetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The canonical SMILES for methyl 3-[2-[2-(4-fluorophenyl)sulfonylacetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(F)cc2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is AZDXOGAFSNRHPB-LNVKXUELSA-N. The full InChI is InChI=1S/C21H19FN2O7S2/c1-29-20(26)6-7-24-15-10-16-17(31-9-8-30-16)11-18(15)32-21(24)23-19(25)12-33(27,28)14-4-2-13(22)3-5-14/h2-5,10-11H,6-9,12H2,1H3/b23-21-.

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

methyl 3-[2-[2-(4-fluorophenyl)sulfonylacetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate has a molecular weight of 494.52 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-(4-fluorophenyl)sulfonylacetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is sourced from PubChem (CID 41136476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).