methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate

C24H27N3O5S2 — CID 16862284

About methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 16862284) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16862284
• Molecular Formula: C24H27N3O5S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.14
• IUPAC Name: methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCc1ccc2c(c1)s/c(=N\C(=O)C1CCCN(S(=O)(=O)c3ccccc3)C1)n2CC(=O)OC
• InChI: InChI=1S/C24H27N3O5S2/c1-3-17-11-12-20-21(14-17)33-24(27(20)16-22(28)32-2)25-23(29)18-8-7-13-26(15-18)34(30,31)19-9-5-4-6-10-19/h4-6,9-12,14,18H,3,7-8,13,15-16H2,1-2H3/b25-24-
• InChIKey: JMUZOFUFFZJEHS-IZHYLOQSSA-N
• XLogP: 2.97
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate (CID 16862284) is methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate is CCc1ccc2c(c1)s/c(=N\C(=O)C1CCCN(S(=O)(=O)c3ccccc3)C1)n2CC(=O)OC.

What is the InChIKey of methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is JMUZOFUFFZJEHS-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-3-17-11-12-20-21(14-17)33-24(27(20)16-22(28)32-2)25-23(29)18-8-7-13-26(15-18)34(30,31)19-9-5-4-6-10-19/h4-6,9-12,14,18H,3,7-8,13,15-16H2,1-2H3/b25-24-.

What are the key properties of methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 501.63 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16862284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).