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

C16H17ClN4OS — CID 118713163

IUPAC4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrate;hydrochloride
SMILESCl.Nc1ccc(-c2nc3ccc(C4=NCCN4)cc3s2)cc1.O
InChIInChI=1S/C16H14N4S.ClH.H2O/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;1H2
InChIKeyDDXQVVURVRAPLP-UHFFFAOYSA-N
MW348.86 g/mol
LogP2.49
Rot. Bonds2

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

4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrate;hydrochloride (PubChem CID 118713163) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrate;hydrochloride.

Molecular Properties

Compound Name4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrate;hydrochloride
PubChem CID118713163
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC Name4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrate;hydrochloride
SMILESCl.Nc1ccc(-c2nc3ccc(C4=NCCN4)cc3s2)cc1.O
InChIInChI=1S/C16H14N4S.ClH.H2O/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;1H2
InChIKeyDDXQVVURVRAPLP-UHFFFAOYSA-N
XLogP2.49
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 52.49
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;hydrate;hydrochloride?
The IUPAC name of 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrate;hydrochloride (CID 118713163) is 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrate;hydrochloride.
What is the SMILES notation for 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrate;hydrochloride?
The canonical SMILES for 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrate;hydrochloride is Cl.Nc1ccc(-c2nc3ccc(C4=NCCN4)cc3s2)cc1.O.
What is the InChIKey of 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrate;hydrochloride?
The InChIKey is DDXQVVURVRAPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S.ClH.H2O/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;1H2.
What are the key properties of 4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrate;hydrochloride?
4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrate;hydrochloride has a molecular weight of 348.86 g/mol, XLogP of 2.49, 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;hydrate;hydrochloride is sourced from PubChem (CID 118713163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).