3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole

C8H9N3S — CID 67575099

IUPAC3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole
SMILESC1=NC2=C3SCNC3CCC2=N1
InChIInChI=1S/C8H9N3S/c1-2-6-8(12-4-11-6)7-5(1)9-3-10-7/h3,6,11H,1-2,4H2
InChIKeyWCEUKJVVLRPGIH-UHFFFAOYSA-N
MW179.25 g/mol
LogP1.14
Rot. Bonds

About 3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole

3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole (PubChem CID 67575099) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole.

Molecular Properties

Compound Name3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole
PubChem CID67575099
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole
SMILESC1=NC2=C3SCNC3CCC2=N1
InChIInChI=1S/C8H9N3S/c1-2-6-8(12-4-11-6)7-5(1)9-3-10-7/h3,6,11H,1-2,4H2
InChIKeyWCEUKJVVLRPGIH-UHFFFAOYSA-N
XLogP1.14
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole?
The IUPAC name of 3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole (CID 67575099) is 3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole.
What is the SMILES notation for 3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole?
The canonical SMILES for 3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole is C1=NC2=C3SCNC3CCC2=N1.
What is the InChIKey of 3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole?
The InChIKey is WCEUKJVVLRPGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c1-2-6-8(12-4-11-6)7-5(1)9-3-10-7/h3,6,11H,1-2,4H2.
What are the key properties of 3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole?
3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole has a molecular weight of 179.25 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5-tetrahydro-2H-imidazo[4,5-g][1,3]benzothiazole is sourced from PubChem (CID 67575099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).