ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate

C20H24BrN3O4S2 — CID 4190540

About ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4190540) has the molecular formula C20H24BrN3O4S2 and a molecular weight of 514.47 g/mol. Its IUPAC name is ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4190540
• Molecular Formula: C20H24BrN3O4S2
• Molecular Weight: 514.47 g/mol
• Exact Mass: 513.04
• IUPAC Name: ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCCCC2)sc2cc(Br)ccc21
• InChI: InChI=1S/C20H24BrN3O4S2/c1-2-28-19(27)11-24-15-7-6-14(21)10-16(15)30-20(24)22-17(25)12-29-13-18(26)23-8-4-3-5-9-23/h6-7,10H,2-5,8-9,11-13H2,1H3/b22-20-
• InChIKey: ZWVOCZWUDAFVBS-XDOYNYLZSA-N
• XLogP: 3.20
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 4190540) is ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCCCC2)sc2cc(Br)ccc21.

What is the InChIKey of ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is ZWVOCZWUDAFVBS-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H24BrN3O4S2/c1-2-28-19(27)11-24-15-7-6-14(21)10-16(15)30-20(24)22-17(25)12-29-13-18(26)23-8-4-3-5-9-23/h6-7,10H,2-5,8-9,11-13H2,1H3/b22-20-.

What are the key properties of ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 514.47 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4190540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).