7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole

C9H7N3O2S — CID 12891964

IUPAC7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole
SMILESO=[N+]([O-])c1ccc2c(c1)N1CCN=C1S2
InChIInChI=1S/C9H7N3O2S/c13-12(14)6-1-2-8-7(5-6)11-4-3-10-9(11)15-8/h1-2,5H,3-4H2
InChIKeyVCOKDIGXZMLYQD-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.88
Rot. Bonds1

About 7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole

7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole (PubChem CID 12891964) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is 7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole
PubChem CID12891964
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole
SMILESO=[N+]([O-])c1ccc2c(c1)N1CCN=C1S2
InChIInChI=1S/C9H7N3O2S/c13-12(14)6-1-2-8-7(5-6)11-4-3-10-9(11)15-8/h1-2,5H,3-4H2
InChIKeyVCOKDIGXZMLYQD-UHFFFAOYSA-N
XLogP1.88
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole (CID 12891964) is 7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole is O=[N+]([O-])c1ccc2c(c1)N1CCN=C1S2.
What is the InChIKey of 7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole?
The InChIKey is VCOKDIGXZMLYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c13-12(14)6-1-2-8-7(5-6)11-4-3-10-9(11)15-8/h1-2,5H,3-4H2.
What are the key properties of 7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole?
7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole has a molecular weight of 221.24 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 12891964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).