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

C18H15Cl2N3O2S — CID 166127638

IUPAC2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCN(c4cccc(Cl)c4Cl)CC3)sc2c1
InChIInChI=1S/C18H15Cl2N3O2S/c19-12-2-1-3-14(16(12)20)22-6-8-23(9-7-22)18-21-13-5-4-11(17(24)25)10-15(13)26-18/h1-5,10H,6-9H2,(H,24,25)
InChIKeyNVZKEVDKMJAOAH-UHFFFAOYSA-N
MW408.31 g/mol
LogP4.63
Rot. Bonds3

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

2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 166127638) has the molecular formula C18H15Cl2N3O2S and a molecular weight of 408.31 g/mol. Its IUPAC name is 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID166127638
Molecular FormulaC18H15Cl2N3O2S
Molecular Weight408.31 g/mol
Exact Mass407.03
IUPAC Name2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCN(c4cccc(Cl)c4Cl)CC3)sc2c1
InChIInChI=1S/C18H15Cl2N3O2S/c19-12-2-1-3-14(16(12)20)22-6-8-23(9-7-22)18-21-13-5-4-11(17(24)25)10-15(13)26-18/h1-5,10H,6-9H2,(H,24,25)
InChIKeyNVZKEVDKMJAOAH-UHFFFAOYSA-N
XLogP4.63
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121083465
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole
CID 121083428
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
CID 141421140
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 134411198
6-chloro-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081569
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
1-(2-piperazin-1-yl-1,3-benzothiazol-6-yl)ethanone
CID 153084897
2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 68654949

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 166127638) is 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3CCN(c4cccc(Cl)c4Cl)CC3)sc2c1.
What is the InChIKey of 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is NVZKEVDKMJAOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2S/c19-12-2-1-3-14(16(12)20)22-6-8-23(9-7-22)18-21-13-5-4-11(17(24)25)10-15(13)26-18/h1-5,10H,6-9H2,(H,24,25).
What are the key properties of 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 408.31 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 166127638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).