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

C18H17Cl2N3S — CID 174498431

IUPAC6-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESClc1cccc(CN2CCN(c3ccc4ncsc4c3)CC2)c1Cl
InChIInChI=1S/C18H17Cl2N3S/c19-15-3-1-2-13(18(15)20)11-22-6-8-23(9-7-22)14-4-5-16-17(10-14)24-12-21-16/h1-5,10,12H,6-9,11H2
InChIKeyVXMIAQXQCZUZLJ-UHFFFAOYSA-N
MW378.33 g/mol
LogP4.93
Rot. Bonds3

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

6-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 174498431) has the molecular formula C18H17Cl2N3S and a molecular weight of 378.33 g/mol. Its IUPAC name is 6-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID174498431
Molecular FormulaC18H17Cl2N3S
Molecular Weight378.33 g/mol
Exact Mass377.05
IUPAC Name6-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESClc1cccc(CN2CCN(c3ccc4ncsc4c3)CC2)c1Cl
InChIInChI=1S/C18H17Cl2N3S/c19-15-3-1-2-13(18(15)20)11-22-6-8-23(9-7-22)14-4-5-16-17(10-14)24-12-21-16/h1-5,10,12H,6-9,11H2
InChIKeyVXMIAQXQCZUZLJ-UHFFFAOYSA-N
XLogP4.93
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 174498431) is 6-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is Clc1cccc(CN2CCN(c3ccc4ncsc4c3)CC2)c1Cl.
What is the InChIKey of 6-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is VXMIAQXQCZUZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3S/c19-15-3-1-2-13(18(15)20)11-22-6-8-23(9-7-22)14-4-5-16-17(10-14)24-12-21-16/h1-5,10,12H,6-9,11H2.
What are the key properties of 6-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
6-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 378.33 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 174498431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).