2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole

C13H7N3O3S — CID 139808437

IUPAC2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole
SMILESO=[N+]([O-])c1ccc(-c2cn3c(n2)sc2ccccc23)o1
InChIInChI=1S/C13H7N3O3S/c17-16(18)12-6-5-10(19-12)8-7-15-9-3-1-2-4-11(9)20-13(15)14-8/h1-7H
InChIKeyQTRDQYVIULHINI-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.72
Rot. Bonds2

About 2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole

2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole (PubChem CID 139808437) has the molecular formula C13H7N3O3S and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole
PubChem CID139808437
Molecular FormulaC13H7N3O3S
Molecular Weight285.28 g/mol
Exact Mass285.02
IUPAC Name2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole
SMILESO=[N+]([O-])c1ccc(-c2cn3c(n2)sc2ccccc23)o1
InChIInChI=1S/C13H7N3O3S/c17-16(18)12-6-5-10(19-12)8-7-15-9-3-1-2-4-11(9)20-13(15)14-8/h1-7H
InChIKeyQTRDQYVIULHINI-UHFFFAOYSA-N
XLogP3.72
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
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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Related Compounds

2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazole
CID 667714
2-imidazo[2,1-b][1,3]benzothiazol-2-yl-4,4-dimethyl-5H-1,3-oxazole
CID 14067638
N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-N-oxidohydroxylamine
CID 163145309
N-tert-butyl-2-methyl-6-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]thiazol-5-amine
CID 170913490
2-hydroxy-5-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzamide
CID 149083158
2-(5-nitrofuran-2-yl)-4-phenyl-1,3-thiazole
CID 138754238
(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate
CID 13206732
6-methoxy-2-(3-nitrophenyl)imidazo[2,1-b][1,3]benzothiazole
CID 19209639
5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 4146901
N-[4-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]acetamide
CID 10753
methyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 14067629
2-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole
CID 137320011

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole (CID 139808437) is 2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole is O=[N+]([O-])c1ccc(-c2cn3c(n2)sc2ccccc23)o1.
What is the InChIKey of 2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole?
The InChIKey is QTRDQYVIULHINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O3S/c17-16(18)12-6-5-10(19-12)8-7-15-9-3-1-2-4-11(9)20-13(15)14-8/h1-7H.
What are the key properties of 2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole?
2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole has a molecular weight of 285.28 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 139808437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).