6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole

C13H11BrN4S — CID 169167583

IUPAC6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole
SMILESBrc1ccc2nc(C3NCCc4[nH]cnc43)sc2c1
InChIInChI=1S/C13H11BrN4S/c14-7-1-2-8-10(5-7)19-13(18-8)12-11-9(3-4-15-12)16-6-17-11/h1-2,5-6,12,15H,3-4H2,(H,16,17)
InChIKeyYMQVDJHWHXUSIK-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.02
Rot. Bonds1

About 6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole

6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole (PubChem CID 169167583) has the molecular formula C13H11BrN4S and a molecular weight of 335.23 g/mol. Its IUPAC name is 6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole
PubChem CID169167583
Molecular FormulaC13H11BrN4S
Molecular Weight335.23 g/mol
Exact Mass333.99
IUPAC Name6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole
SMILESBrc1ccc2nc(C3NCCc4[nH]cnc43)sc2c1
InChIInChI=1S/C13H11BrN4S/c14-7-1-2-8-10(5-7)19-13(18-8)12-11-9(3-4-15-12)16-6-17-11/h1-2,5-6,12,15H,3-4H2,(H,16,17)
InChIKeyYMQVDJHWHXUSIK-UHFFFAOYSA-N
XLogP3.02
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole?
The IUPAC name of 6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole (CID 169167583) is 6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole is Brc1ccc2nc(C3NCCc4[nH]cnc43)sc2c1.
What is the InChIKey of 6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole?
The InChIKey is YMQVDJHWHXUSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4S/c14-7-1-2-8-10(5-7)19-13(18-8)12-11-9(3-4-15-12)16-6-17-11/h1-2,5-6,12,15H,3-4H2,(H,16,17).
What are the key properties of 6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole?
6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole has a molecular weight of 335.23 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 169167583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).