N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide

C20H24BrN3O4S2 — CID 4178398

About N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide

N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide (PubChem CID 4178398) has the molecular formula C20H24BrN3O4S2 and a molecular weight of 514.47 g/mol. Its IUPAC name is N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
• PubChem CID: 4178398
• Molecular Formula: C20H24BrN3O4S2
• Molecular Weight: 514.47 g/mol
• Exact Mass: 513.04
• IUPAC Name: N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
• SMILES: C=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCCC2C)sc2cc(Br)ccc21
• InChI: InChI=1S/C20H24BrN3O4S2/c1-3-9-24-16-8-7-15(21)11-17(16)29-20(24)22-18(25)12-30(27,28)13-19(26)23-10-5-4-6-14(23)2/h3,7-8,11,14H,1,4-6,9-10,12-13H2,2H3/b22-20-
• InChIKey: QQHPHESNKUMLGG-XDOYNYLZSA-N
• XLogP: 2.89
• TPSA: 88.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide?

The IUPAC name of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide (CID 4178398) is N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide.

What is the SMILES notation for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide?

The canonical SMILES for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide is C=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCCC2C)sc2cc(Br)ccc21.

What is the InChIKey of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide?

The InChIKey is QQHPHESNKUMLGG-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H24BrN3O4S2/c1-3-9-24-16-8-7-15(21)11-17(16)29-20(24)22-18(25)12-30(27,28)13-19(26)23-10-5-4-6-14(23)2/h3,7-8,11,14H,1,4-6,9-10,12-13H2,2H3/b22-20-.

What are the key properties of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide?

N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide has a molecular weight of 514.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide is sourced from PubChem (CID 4178398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).