6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole

C13H9N3O2S2 — CID 72737030

IUPAC6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1ccc2sc(C3CN4C=CSC4=N3)cc2c1
InChIInChI=1S/C13H9N3O2S2/c17-16(18)9-1-2-11-8(5-9)6-12(20-11)10-7-15-3-4-19-13(15)14-10/h1-6,10H,7H2
InChIKeyISZRFHIGXUJXCL-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.74
Rot. Bonds2

About 6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole

6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole (PubChem CID 72737030) has the molecular formula C13H9N3O2S2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
PubChem CID72737030
Molecular FormulaC13H9N3O2S2
Molecular Weight303.37 g/mol
Exact Mass303.01
IUPAC Name6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1ccc2sc(C3CN4C=CSC4=N3)cc2c1
InChIInChI=1S/C13H9N3O2S2/c17-16(18)9-1-2-11-8(5-9)6-12(20-11)10-7-15-3-4-19-13(15)14-10/h1-6,10H,7H2
InChIKeyISZRFHIGXUJXCL-UHFFFAOYSA-N
XLogP3.74
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of 6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole (CID 72737030) is 6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole is O=[N+]([O-])c1ccc2sc(C3CN4C=CSC4=N3)cc2c1.
What is the InChIKey of 6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole?
The InChIKey is ISZRFHIGXUJXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S2/c17-16(18)9-1-2-11-8(5-9)6-12(20-11)10-7-15-3-4-19-13(15)14-10/h1-6,10H,7H2.
What are the key properties of 6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole?
6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole has a molecular weight of 303.37 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-nitro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 72737030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).