2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

C18H17ClFN3S — CID 1484932

IUPAC2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESFc1cccc(Cl)c1CN1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H17ClFN3S/c19-14-4-3-5-15(20)13(14)12-22-8-10-23(11-9-22)18-21-16-6-1-2-7-17(16)24-18/h1-7H,8-12H2
InChIKeyJNRDKMLQIYZVBV-UHFFFAOYSA-N
MW361.87 g/mol
LogP4.41
Rot. Bonds3

About 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 1484932) has the molecular formula C18H17ClFN3S and a molecular weight of 361.87 g/mol. Its IUPAC name is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID1484932
Molecular FormulaC18H17ClFN3S
Molecular Weight361.87 g/mol
Exact Mass361.08
IUPAC Name2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESFc1cccc(Cl)c1CN1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H17ClFN3S/c19-14-4-3-5-15(20)13(14)12-22-8-10-23(11-9-22)18-21-16-6-1-2-7-17(16)24-18/h1-7H,8-12H2
InChIKeyJNRDKMLQIYZVBV-UHFFFAOYSA-N
XLogP4.41
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 1484932) is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is Fc1cccc(Cl)c1CN1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is JNRDKMLQIYZVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3S/c19-14-4-3-5-15(20)13(14)12-22-8-10-23(11-9-22)18-21-16-6-1-2-7-17(16)24-18/h1-7H,8-12H2.
What are the key properties of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 361.87 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 1484932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).