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

C31H27N3O2S — CID 43981608

IUPAC[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
SMILESO=C(Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C31H27N3O2S/c35-30(25-13-11-24(12-14-25)21-23-7-3-1-4-8-23)36-27-15-16-28-29(22-27)37-31(32-28)34-19-17-33(18-20-34)26-9-5-2-6-10-26/h1-16,22H,17-21H2
InChIKeyCISZBPJNHLJMHG-UHFFFAOYSA-N
MW505.64 g/mol
LogP6.43
Rot. Bonds6

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

[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate (PubChem CID 43981608) has the molecular formula C31H27N3O2S and a molecular weight of 505.64 g/mol. Its IUPAC name is [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate.

Molecular Properties

Compound Name[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
PubChem CID43981608
Molecular FormulaC31H27N3O2S
Molecular Weight505.64 g/mol
Exact Mass505.18
IUPAC Name[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
SMILESO=C(Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C31H27N3O2S/c35-30(25-13-11-24(12-14-25)21-23-7-3-1-4-8-23)36-27-15-16-28-29(22-27)37-31(32-28)34-19-17-33(18-20-34)26-9-5-2-6-10-26/h1-16,22H,17-21H2
InChIKeyCISZBPJNHLJMHG-UHFFFAOYSA-N
XLogP6.43
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 16874090
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate
CID 16873917
(4-benzylphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115145
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 43981605
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43981596
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
CID 8611178
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16955542
(2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16830073
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate
CID 43981616
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate
CID 8610906
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate
CID 16873922

Frequently Asked Questions

What is the IUPAC name of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate?
The IUPAC name of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate (CID 43981608) is [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate.
What is the SMILES notation for [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate?
The canonical SMILES for [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate is O=C(Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate?
The InChIKey is CISZBPJNHLJMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O2S/c35-30(25-13-11-24(12-14-25)21-23-7-3-1-4-8-23)36-27-15-16-28-29(22-27)37-31(32-28)34-19-17-33(18-20-34)26-9-5-2-6-10-26/h1-16,22H,17-21H2.
What are the key properties of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate?
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate has a molecular weight of 505.64 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate is sourced from PubChem (CID 43981608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).