methyl 2-[2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate

C20H24N4O8S2 — CID 4148681

About methyl 2-[2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4148681) has the molecular formula C20H24N4O8S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4148681
• Molecular Formula: C20H24N4O8S2
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.10
• IUPAC Name: methyl 2-[2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCCC2C)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C20H24N4O8S2/c1-13-5-3-4-8-22(13)18(26)12-34(30,31)11-17(25)21-20-23(10-19(27)32-2)15-7-6-14(24(28)29)9-16(15)33-20/h6-7,9,13H,3-5,8,10-12H2,1-2H3/b21-20-
• InChIKey: FVADNVGNBNVYNK-MRCUWXFGSA-N
• XLogP: 1.03
• TPSA: 158.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (CID 4148681) is methyl 2-[2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCCC2C)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of methyl 2-[2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

The InChIKey is FVADNVGNBNVYNK-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H24N4O8S2/c1-13-5-3-4-8-22(13)18(26)12-34(30,31)11-17(25)21-20-23(10-19(27)32-2)15-7-6-14(24(28)29)9-16(15)33-20/h6-7,9,13H,3-5,8,10-12H2,1-2H3/b21-20-.

What are the key properties of methyl 2-[2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 512.57 g/mol, XLogP of 1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4148681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).