6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione

C12H11BrN4OS — CID 106374800

IUPAC6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1nc(Cn2c(=S)[nH]c3cc(Br)cnc32)oc1C
InChIInChI=1S/C12H11BrN4OS/c1-6-7(2)18-10(15-6)5-17-11-9(16-12(17)19)3-8(13)4-14-11/h3-4H,5H2,1-2H3,(H,16,19)
InChIKeyFXTQYLVQVNUWJC-UHFFFAOYSA-N
MW339.22 g/mol
LogP3.51
Rot. Bonds2

About 6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione

6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 106374800) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID106374800
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1nc(Cn2c(=S)[nH]c3cc(Br)cnc32)oc1C
InChIInChI=1S/C12H11BrN4OS/c1-6-7(2)18-10(15-6)5-17-11-9(16-12(17)19)3-8(13)4-14-11/h3-4H,5H2,1-2H3,(H,16,19)
InChIKeyFXTQYLVQVNUWJC-UHFFFAOYSA-N
XLogP3.51
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 106374800) is 6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione is Cc1nc(Cn2c(=S)[nH]c3cc(Br)cnc32)oc1C.
What is the InChIKey of 6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is FXTQYLVQVNUWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-6-7(2)18-10(15-6)5-17-11-9(16-12(17)19)3-8(13)4-14-11/h3-4H,5H2,1-2H3,(H,16,19).
What are the key properties of 6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 339.22 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 106374800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).