[1-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-ethoxy-2-oxoethyl] docosa-4,7,10,13,16,19-hexaenoate

C47H57ClN4O5S — CID 90692518

About [1-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-ethoxy-2-oxoethyl] docosa-4,7,10,13,16,19-hexaenoate

[1-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-ethoxy-2-oxoethyl] docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 90692518) has the molecular formula C47H57ClN4O5S and a molecular weight of 825.52 g/mol. Its IUPAC name is [1-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-ethoxy-2-oxoethyl] docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [1-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-ethoxy-2-oxoethyl] docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 90692518
• Molecular Formula: C47H57ClN4O5S
• Molecular Weight: 825.52 g/mol
• Exact Mass: 824.37
• IUPAC Name: [1-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-ethoxy-2-oxoethyl] docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(C(=O)OCC)N1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21
• InChI: InChI=1S/C47H57ClN4O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-44(54)57-46(47(55)56-4-2)52-41-36-40(48)37(34-38(41)35-43(52)53)28-29-50-30-32-51(33-31-50)45-39-25-23-24-26-42(39)58-49-45/h5-6,8-9,11-12,14-15,17-18,20-21,23-26,34,36,46H,3-4,7,10,13,16,19,22,27-33,35H2,1-2H3
• InChIKey: PISOFZZQWUOTCP-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 92.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.52
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-ethoxy-2-oxoethyl] docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [1-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-ethoxy-2-oxoethyl] docosa-4,7,10,13,16,19-hexaenoate (CID 90692518) is [1-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-ethoxy-2-oxoethyl] docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [1-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-ethoxy-2-oxoethyl] docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [1-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-ethoxy-2-oxoethyl] docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(C(=O)OCC)N1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21.

What is the InChIKey of [1-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-ethoxy-2-oxoethyl] docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is PISOFZZQWUOTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57ClN4O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-44(54)57-46(47(55)56-4-2)52-41-36-40(48)37(34-38(41)35-43(52)53)28-29-50-30-32-51(33-31-50)45-39-25-23-24-26-42(39)58-49-45/h5-6,8-9,11-12,14-15,17-18,20-21,23-26,34,36,46H,3-4,7,10,13,16,19,22,27-33,35H2,1-2H3.

What are the key properties of [1-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-ethoxy-2-oxoethyl] docosa-4,7,10,13,16,19-hexaenoate?

[1-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-ethoxy-2-oxoethyl] docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 825.52 g/mol, XLogP of 10.11, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-ethoxy-2-oxoethyl] docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 90692518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).