[2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate

C22H24N3O3S+ — CID 8611185

IUPAC[2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate
SMILESCC[NH+]1CCN(c2nc3ccc(OC(=O)c4ccc(C(C)=O)cc4)cc3s2)CC1
InChIInChI=1S/C22H23N3O3S/c1-3-24-10-12-25(13-11-24)22-23-19-9-8-18(14-20(19)29-22)28-21(27)17-6-4-16(5-7-17)15(2)26/h4-9,14H,3,10-13H2,1-2H3/p+1
InChIKeyBEKHJAARADRFLF-UHFFFAOYSA-O
MW410.52 g/mol
LogP2.44
Rot. Bonds5

About [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate

[2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate (PubChem CID 8611185) has the molecular formula C22H24N3O3S+ and a molecular weight of 410.52 g/mol. Its IUPAC name is [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate.

Molecular Properties

Compound Name[2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate
PubChem CID8611185
Molecular FormulaC22H24N3O3S+
Molecular Weight410.52 g/mol
Exact Mass410.15
IUPAC Name[2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate
SMILESCC[NH+]1CCN(c2nc3ccc(OC(=O)c4ccc(C(C)=O)cc4)cc3s2)CC1
InChIInChI=1S/C22H23N3O3S/c1-3-24-10-12-25(13-11-24)22-23-19-9-8-18(14-20(19)29-22)28-21(27)17-6-4-16(5-7-17)15(2)26/h4-9,14H,3,10-13H2,1-2H3/p+1
InChIKeyBEKHJAARADRFLF-UHFFFAOYSA-O
XLogP2.44
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
CID 8611178
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
(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
[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
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 43981608
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate
CID 16873974
1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
CID 141421140
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16873960
[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-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16874096

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate?
The IUPAC name of [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate (CID 8611185) is [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate.
What is the SMILES notation for [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate?
The canonical SMILES for [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate is CC[NH+]1CCN(c2nc3ccc(OC(=O)c4ccc(C(C)=O)cc4)cc3s2)CC1.
What is the InChIKey of [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate?
The InChIKey is BEKHJAARADRFLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N3O3S/c1-3-24-10-12-25(13-11-24)22-23-19-9-8-18(14-20(19)29-22)28-21(27)17-6-4-16(5-7-17)15(2)26/h4-9,14H,3,10-13H2,1-2H3/p+1.
What are the key properties of [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate?
[2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate has a molecular weight of 410.52 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate is sourced from PubChem (CID 8611185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).