ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate

C28H32N4O8S2 — CID 5066984

About ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 5066984) has the molecular formula C28H32N4O8S2 and a molecular weight of 616.72 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 5066984
• Molecular Formula: C28H32N4O8S2
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.17
• IUPAC Name: ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCN(c3ccccc3)CC2)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C28H32N4O8S2/c1-3-39-26(35)17-32-22-11-10-20(27(36)40-4-2)16-23(22)41-28(32)29-24(33)18-42(37,38)19-25(34)31-14-12-30(13-15-31)21-8-6-5-7-9-21/h5-11,16H,3-4,12-15,17-19H2,1-2H3/b29-28-
• InChIKey: TZNPONDNGXQALH-ZIADKAODSA-N
• XLogP: 1.63
• TPSA: 144.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (CID 5066984) is ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCN(c3ccccc3)CC2)sc2cc(C(=O)OCC)ccc21.

What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The InChIKey is TZNPONDNGXQALH-ZIADKAODSA-N. The full InChI is InChI=1S/C28H32N4O8S2/c1-3-39-26(35)17-32-22-11-10-20(27(36)40-4-2)16-23(22)41-28(32)29-24(33)18-42(37,38)19-25(34)31-14-12-30(13-15-31)21-8-6-5-7-9-21/h5-11,16H,3-4,12-15,17-19H2,1-2H3/b29-28-.

What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 616.72 g/mol, XLogP of 1.63, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5066984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).