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

C25H20FN3O7S2 — CID 121042205

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

methyl 2-[2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 121042205) has the molecular formula C25H20FN3O7S2 and a molecular weight of 557.58 g/mol. Its IUPAC name is methyl 2-[2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 121042205
• Molecular Formula: C25H20FN3O7S2
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.07
• IUPAC Name: methyl 2-[2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C25H20FN3O7S2/c1-34-23(30)14-29-19-12-20-21(36-10-9-35-20)13-22(19)37-25(29)27-24(31)15-3-2-4-17(11-15)28-38(32,33)18-7-5-16(26)6-8-18/h2-8,11-13,28H,9-10,14H2,1H3/b27-25-
• InChIKey: AZLNOLJUTIOXDA-RFBIWTDZSA-N
• XLogP: 3.33
• TPSA: 125.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 121042205) is methyl 2-[2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is AZLNOLJUTIOXDA-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H20FN3O7S2/c1-34-23(30)14-29-19-12-20-21(36-10-9-35-20)13-22(19)37-25(29)27-24(31)15-3-2-4-17(11-15)28-38(32,33)18-7-5-16(26)6-8-18/h2-8,11-13,28H,9-10,14H2,1H3/b27-25-.

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

methyl 2-[2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 557.58 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 121042205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).