Methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C₂₄H₂₄FN₃O₇S₂ — CID 16862119

About Methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

Methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 16862119) has the molecular formula C₂₄H₂₄FN₃O₇S₂ and a molecular weight of 549.60 g/mol. Its IUPAC name is methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: Methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 16862119
• Molecular Formula: C₂₄H₂₄FN₃O₇S₂
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.10
• IUPAC Name: methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C24H24FN3O7S2/c1-34-21(29)14-28-19-10-5-15(23(31)35-2)12-20(19)36-24(28)26-22(30)16-4-3-11-27(13-16)37(32,33)18-8-6-17(25)7-9-18/h5-10,12,16H,3-4,11,13-14H2,1-2H3/b26-24-
• InChIKey: JNLPGDCXDOOVKP-LCUIJRPUSA-N
• XLogP: 2.33
• TPSA: 124.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of Methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 16862119) is methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for Methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for Methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is COC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of Methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The InChIKey is JNLPGDCXDOOVKP-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H24FN3O7S2/c1-34-21(29)14-28-19-10-5-15(23(31)35-2)12-20(19)36-24(28)26-22(30)16-4-3-11-27(13-16)37(32,33)18-8-6-17(25)7-9-18/h5-10,12,16H,3-4,11,13-14H2,1-2H3/b26-24-.

What are the key properties of Methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

Methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 549.60 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 16862119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16862119 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.