methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate

C23H24FN3O5S2 — CID 3450484

About methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3450484) has the molecular formula C23H24FN3O5S2 and a molecular weight of 505.59 g/mol. Its IUPAC name is methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3450484
• Molecular Formula: C23H24FN3O5S2
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.11
• IUPAC Name: methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2cc(F)ccc21
• InChI: InChI=1S/C23H24FN3O5S2/c1-15-5-3-4-12-27(15)34(30,31)18-9-6-16(7-10-18)22(29)25-23-26(14-21(28)32-2)19-11-8-17(24)13-20(19)33-23/h6-11,13,15H,3-5,12,14H2,1-2H3/b25-23-
• InChIKey: AKPIPRKULSTABZ-BZZOAKBMSA-N
• XLogP: 3.32
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 3450484) is methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2cc(F)ccc21.

What is the InChIKey of methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is AKPIPRKULSTABZ-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H24FN3O5S2/c1-15-5-3-4-12-27(15)34(30,31)18-9-6-16(7-10-18)22(29)25-23-26(14-21(28)32-2)19-11-8-17(24)13-20(19)33-23/h6-11,13,15H,3-5,12,14H2,1-2H3/b25-23-.

What are the key properties of methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 505.59 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3450484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).