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

C13H16ClN3S — CID 63392325

IUPAC2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESClCCN1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C13H16ClN3S/c14-5-6-16-7-9-17(10-8-16)13-15-11-3-1-2-4-12(11)18-13/h1-4H,5-10H2
InChIKeyVXIHLJVWQHNYQY-UHFFFAOYSA-N
MW281.81 g/mol
LogP2.66
Rot. Bonds3

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

2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 63392325) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID63392325
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESClCCN1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C13H16ClN3S/c14-5-6-16-7-9-17(10-8-16)13-15-11-3-1-2-4-12(11)18-13/h1-4H,5-10H2
InChIKeyVXIHLJVWQHNYQY-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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Related Compounds

2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole
CID 11725902
3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60869878
methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate
CID 78982803
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 37101288
2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
CID 167895373
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
2-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 155942124
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone
CID 616020
6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methyl-3-phenylhexan-3-amine
CID 71170010
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole (CID 63392325) is 2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole is ClCCN1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is VXIHLJVWQHNYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c14-5-6-16-7-9-17(10-8-16)13-15-11-3-1-2-4-12(11)18-13/h1-4H,5-10H2.
What are the key properties of 2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole?
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-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 2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 63392325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).