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

C18H15FN2O6S2 — CID 16937951

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

methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 16937951) has the molecular formula C18H15FN2O6S2 and a molecular weight of 438.46 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 16937951
• Molecular Formula: C18H15FN2O6S2
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.04
• IUPAC Name: methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C18H15FN2O6S2/c1-25-17(22)10-21-13-8-14-15(27-7-6-26-14)9-16(13)28-18(21)20-29(23,24)12-4-2-11(19)3-5-12/h2-5,8-9H,6-7,10H2,1H3/b20-18-
• InChIKey: RHGVYKTWKYASCF-ZZEZOPTASA-N
• XLogP: 2.08
• TPSA: 96.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 16937951) is methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is RHGVYKTWKYASCF-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H15FN2O6S2/c1-25-17(22)10-21-13-8-14-15(27-7-6-26-14)9-16(13)28-18(21)20-29(23,24)12-4-2-11(19)3-5-12/h2-5,8-9H,6-7,10H2,1H3/b20-18-.

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

methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 438.46 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 16937951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).