ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate

C22H28N4O8S2 — CID 5063585

About ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate (PubChem CID 5063585) has the molecular formula C22H28N4O8S2 and a molecular weight of 540.62 g/mol. Its IUPAC name is ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate
• PubChem CID: 5063585
• Molecular Formula: C22H28N4O8S2
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.13
• IUPAC Name: ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCN(C(=O)OCC)CC2)sc2ccccc21
• InChI: InChI=1S/C22H28N4O8S2/c1-3-33-20(29)13-26-16-7-5-6-8-17(16)35-21(26)23-18(27)14-36(31,32)15-19(28)24-9-11-25(12-10-24)22(30)34-4-2/h5-8H,3-4,9-15H2,1-2H3/b23-21-
• InChIKey: YIDFRFQCAQMJCH-LNVKXUELSA-N
• XLogP: 0.41
• TPSA: 144.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate (CID 5063585) is ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCN(C(=O)OCC)CC2)sc2ccccc21.

What is the InChIKey of ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate?

The InChIKey is YIDFRFQCAQMJCH-LNVKXUELSA-N. The full InChI is InChI=1S/C22H28N4O8S2/c1-3-33-20(29)13-26-16-7-5-6-8-17(16)35-21(26)23-18(27)14-36(31,32)15-19(28)24-9-11-25(12-10-24)22(30)34-4-2/h5-8H,3-4,9-15H2,1-2H3/b23-21-.

What are the key properties of ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate?

ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 0.41, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 5063585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).