4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride

C16H15ClN4S — CID 46232116

IUPAC4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride
SMILESCl.Nc1ccc(-c2nc3ccc(C4=NCCN4)cc3s2)cc1
InChIInChI=1S/C16H14N4S.ClH/c17-12-4-1-10(2-5-12)16-20-13-6-3-11(9-14(13)21-16)15-18-7-8-19-15;/h1-6,9H,7-8,17H2,(H,18,19);1H
InChIKeyZLUZCAXUDQLHGM-UHFFFAOYSA-N
MW330.84 g/mol
LogP3.32
Rot. Bonds2

About 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride

4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride (PubChem CID 46232116) has the molecular formula C16H15ClN4S and a molecular weight of 330.84 g/mol. Its IUPAC name is 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride
PubChem CID46232116
Molecular FormulaC16H15ClN4S
Molecular Weight330.84 g/mol
Exact Mass330.07
IUPAC Name4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride
SMILESCl.Nc1ccc(-c2nc3ccc(C4=NCCN4)cc3s2)cc1
InChIInChI=1S/C16H14N4S.ClH/c17-12-4-1-10(2-5-12)16-20-13-6-3-11(9-14(13)21-16)15-18-7-8-19-15;/h1-6,9H,7-8,17H2,(H,18,19);1H
InChIKeyZLUZCAXUDQLHGM-UHFFFAOYSA-N
XLogP3.32
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride?
The IUPAC name of 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride (CID 46232116) is 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride.
What is the SMILES notation for 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride?
The canonical SMILES for 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride is Cl.Nc1ccc(-c2nc3ccc(C4=NCCN4)cc3s2)cc1.
What is the InChIKey of 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride?
The InChIKey is ZLUZCAXUDQLHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S.ClH/c17-12-4-1-10(2-5-12)16-20-13-6-3-11(9-14(13)21-16)15-18-7-8-19-15;/h1-6,9H,7-8,17H2,(H,18,19);1H.
What are the key properties of 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride?
4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride has a molecular weight of 330.84 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrochloride is sourced from PubChem (CID 46232116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).