3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole

C13H16ClN3S — CID 66353229

IUPAC3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole
SMILESClCCN1CCN(c2snc3ccccc23)CC1
InChIInChI=1S/C13H16ClN3S/c14-5-6-16-7-9-17(10-8-16)13-11-3-1-2-4-12(11)15-18-13/h1-4H,5-10H2
InChIKeyUCTJMXDKYOKHHT-UHFFFAOYSA-N
MW281.81 g/mol
LogP2.66
Rot. Bonds3

About 3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole

3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole (PubChem CID 66353229) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole.

Molecular Properties

Compound Name3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole
PubChem CID66353229
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole
SMILESClCCN1CCN(c2snc3ccccc23)CC1
InChIInChI=1S/C13H16ClN3S/c14-5-6-16-7-9-17(10-8-16)13-11-3-1-2-4-12(11)15-18-13/h1-4H,5-10H2
InChIKeyUCTJMXDKYOKHHT-UHFFFAOYSA-N
XLogP2.66
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole?
The IUPAC name of 3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole (CID 66353229) is 3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole.
What is the SMILES notation for 3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole?
The canonical SMILES for 3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole is ClCCN1CCN(c2snc3ccccc23)CC1.
What is the InChIKey of 3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole?
The InChIKey is UCTJMXDKYOKHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c14-5-6-16-7-9-17(10-8-16)13-11-3-1-2-4-12(11)15-18-13/h1-4H,5-10H2.
What are the key properties of 3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole?
3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole has a molecular weight of 281.81 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloroethyl)piperazin-1-yl]-2,1-benzothiazole is sourced from PubChem (CID 66353229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).