[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C30H32N4O5S2 — CID 43981596

About [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 43981596) has the molecular formula C30H32N4O5S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

• Compound Name: [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
• PubChem CID: 43981596
• Molecular Formula: C30H32N4O5S2
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.18
• IUPAC Name: [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
• SMILES: CC1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc4nc(N5CCN(c6ccccc6)CC5)sc4c3)cc2)CC(C)O1
• InChI: InChI=1S/C30H32N4O5S2/c1-21-19-34(20-22(2)38-21)41(36,37)26-11-8-23(9-12-26)29(35)39-25-10-13-27-28(18-25)40-30(31-27)33-16-14-32(15-17-33)24-6-4-3-5-7-24/h3-13,18,21-22H,14-17,19-20H2,1-2H3
• InChIKey: IHRNHCAQOMRIBW-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 92.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?

The IUPAC name of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 43981596) is [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

What is the SMILES notation for [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?

The canonical SMILES for [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc4nc(N5CCN(c6ccccc6)CC5)sc4c3)cc2)CC(C)O1.

What is the InChIKey of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?

The InChIKey is IHRNHCAQOMRIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S2/c1-21-19-34(20-22(2)38-21)41(36,37)26-11-8-23(9-12-26)29(35)39-25-10-13-27-28(18-25)40-30(31-27)33-16-14-32(15-17-33)24-6-4-3-5-7-24/h3-13,18,21-22H,14-17,19-20H2,1-2H3.

What are the key properties of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?

[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 592.74 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 43981596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).