methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

C22H20FN3O7S2 — CID 16924507

About methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 16924507) has the molecular formula C22H20FN3O7S2 and a molecular weight of 521.55 g/mol. Its IUPAC name is methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• PubChem CID: 16924507
• Molecular Formula: C22H20FN3O7S2
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.07
• IUPAC Name: methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C22H20FN3O7S2/c1-31-20(27)11-25-16-9-17-18(33-12-32-17)10-19(16)34-22(25)24-21(28)15-3-2-8-26(15)35(29,30)14-6-4-13(23)5-7-14/h4-7,9-10,15H,2-3,8,11-12H2,1H3/b24-22-
• InChIKey: XPYTXJMKFADTRZ-GYHWCHFESA-N
• XLogP: 2.02
• TPSA: 116.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 16924507) is methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

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

The canonical SMILES for methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cc3c(cc21)OCO3.

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

The InChIKey is XPYTXJMKFADTRZ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H20FN3O7S2/c1-31-20(27)11-25-16-9-17-18(33-12-32-17)10-19(16)34-22(25)24-21(28)15-3-2-8-26(15)35(29,30)14-6-4-13(23)5-7-14/h4-7,9-10,15H,2-3,8,11-12H2,1H3/b24-22-.

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

methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 521.55 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 16924507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).