6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole

C16H12N4O2S — CID 46232051

IUPAC6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(-c2nc3ccc(C4=NCCN4)cc3s2)cc1
InChIInChI=1S/C16H12N4O2S/c21-20(22)12-4-1-10(2-5-12)16-19-13-6-3-11(9-14(13)23-16)15-17-7-8-18-15/h1-6,9H,7-8H2,(H,17,18)
InChIKeyPVBWSUCVFQCRPT-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.22
Rot. Bonds3

About 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole

6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole (PubChem CID 46232051) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole
PubChem CID46232051
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(-c2nc3ccc(C4=NCCN4)cc3s2)cc1
InChIInChI=1S/C16H12N4O2S/c21-20(22)12-4-1-10(2-5-12)16-19-13-6-3-11(9-14(13)23-16)15-17-7-8-18-15/h1-6,9H,7-8H2,(H,17,18)
InChIKeyPVBWSUCVFQCRPT-UHFFFAOYSA-N
XLogP3.22
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole?
The IUPAC name of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole (CID 46232051) is 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole.
What is the SMILES notation for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole?
The canonical SMILES for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole is O=[N+]([O-])c1ccc(-c2nc3ccc(C4=NCCN4)cc3s2)cc1.
What is the InChIKey of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole?
The InChIKey is PVBWSUCVFQCRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c21-20(22)12-4-1-10(2-5-12)16-19-13-6-3-11(9-14(13)23-16)15-17-7-8-18-15/h1-6,9H,7-8H2,(H,17,18).
What are the key properties of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole?
6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole has a molecular weight of 324.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole is sourced from PubChem (CID 46232051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).