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

C17H14Cl3N3S — CID 121083465

IUPAC6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole
SMILESClc1ccc2nc(N3CCN(c4cccc(Cl)c4Cl)CC3)sc2c1
InChIInChI=1S/C17H14Cl3N3S/c18-11-4-5-13-15(10-11)24-17(21-13)23-8-6-22(7-9-23)14-3-1-2-12(19)16(14)20/h1-5,10H,6-9H2
InChIKeyVPCSYDFICQKWLD-UHFFFAOYSA-N
MW398.75 g/mol
LogP5.58
Rot. Bonds2

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

6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 121083465) has the molecular formula C17H14Cl3N3S and a molecular weight of 398.75 g/mol. Its IUPAC name is 6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID121083465
Molecular FormulaC17H14Cl3N3S
Molecular Weight398.75 g/mol
Exact Mass397.00
IUPAC Name6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole
SMILESClc1ccc2nc(N3CCN(c4cccc(Cl)c4Cl)CC3)sc2c1
InChIInChI=1S/C17H14Cl3N3S/c18-11-4-5-13-15(10-11)24-17(21-13)23-8-6-22(7-9-23)14-3-1-2-12(19)16(14)20/h1-5,10H,6-9H2
InChIKeyVPCSYDFICQKWLD-UHFFFAOYSA-N
XLogP5.58
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.75
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole
CID 121083428
2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 166127638
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
6-chloro-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081569
4-(6-chloro-1,3-benzothiazol-2-yl)morpholine
CID 2741382
6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081574
6-chloro-2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole
CID 166603229
6-chloro-2-(4-cyclopentylpiperazin-1-yl)-1,3-benzothiazole;hydrochloride
CID 131730289
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopentylmethanone
CID 43982262
6-chloro-2-(4-ethylpiperidin-1-yl)-1,3-benzothiazole
CID 71083482
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
CID 108777459

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole (CID 121083465) is 6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole is Clc1ccc2nc(N3CCN(c4cccc(Cl)c4Cl)CC3)sc2c1.
What is the InChIKey of 6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is VPCSYDFICQKWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N3S/c18-11-4-5-13-15(10-11)24-17(21-13)23-8-6-22(7-9-23)14-3-1-2-12(19)16(14)20/h1-5,10H,6-9H2.
What are the key properties of 6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole?
6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 398.75 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 121083465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).