[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate

C19H18ClN3O2S — CID 8610919

IUPAC[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
SMILESCN1CCN(c2nc3ccc(OC(=O)c4ccc(Cl)cc4)cc3s2)CC1
InChIInChI=1S/C19H18ClN3O2S/c1-22-8-10-23(11-9-22)19-21-16-7-6-15(12-17(16)26-19)25-18(24)13-2-4-14(20)5-3-13/h2-7,12H,8-11H2,1H3
InChIKeySGESOPVKKDMUBM-UHFFFAOYSA-N
MW387.89 g/mol
LogP3.92
Rot. Bonds3

About [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate

[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate (PubChem CID 8610919) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
PubChem CID8610919
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
SMILESCN1CCN(c2nc3ccc(OC(=O)c4ccc(Cl)cc4)cc3s2)CC1
InChIInChI=1S/C19H18ClN3O2S/c1-22-8-10-23(11-9-22)19-21-16-7-6-15(12-17(16)26-19)25-18(24)13-2-4-14(20)5-3-13/h2-7,12H,8-11H2,1H3
InChIKeySGESOPVKKDMUBM-UHFFFAOYSA-N
XLogP3.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.92
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-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate
CID 8610906
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 16874090
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16873960
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
CID 8611178
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate
CID 16873974
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate
CID 16873922
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate
CID 16874070
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate
CID 16873917
1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
CID 141421140
[2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate
CID 8611185
2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide
CID 30859261
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 43981608

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate (CID 8610919) is [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate is CN1CCN(c2nc3ccc(OC(=O)c4ccc(Cl)cc4)cc3s2)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate?
The InChIKey is SGESOPVKKDMUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-22-8-10-23(11-9-22)19-21-16-7-6-15(12-17(16)26-19)25-18(24)13-2-4-14(20)5-3-13/h2-7,12H,8-11H2,1H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate?
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate has a molecular weight of 387.89 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate is sourced from PubChem (CID 8610919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).