6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole

C15H11BrN4S2 — CID 89498606

IUPAC6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2ccc(Cn3cnc4cc(Br)cnc43)cc2s1
InChIInChI=1S/C15H11BrN4S2/c1-21-15-19-11-3-2-9(4-13(11)22-15)7-20-8-18-12-5-10(16)6-17-14(12)20/h2-6,8H,7H2,1H3
InChIKeyPIEYBYZNQKXNQI-UHFFFAOYSA-N
MW391.32 g/mol
LogP4.57
Rot. Bonds3

About 6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole

6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole (PubChem CID 89498606) has the molecular formula C15H11BrN4S2 and a molecular weight of 391.32 g/mol. Its IUPAC name is 6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole
PubChem CID89498606
Molecular FormulaC15H11BrN4S2
Molecular Weight391.32 g/mol
Exact Mass389.96
IUPAC Name6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2ccc(Cn3cnc4cc(Br)cnc43)cc2s1
InChIInChI=1S/C15H11BrN4S2/c1-21-15-19-11-3-2-9(4-13(11)22-15)7-20-8-18-12-5-10(16)6-17-14(12)20/h2-6,8H,7H2,1H3
InChIKeyPIEYBYZNQKXNQI-UHFFFAOYSA-N
XLogP4.57
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole
CID 89498289
cis-(1S,2R)-2-[[6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 71549722
4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole
CID 86681171
6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole
CID 86681052
2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole
CID 172821757
3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 152634661
6-[(6-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 121275215
trans-(1R,2R)-2-[[6-[[6-(methylsulfanylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 71550850
6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole
CID 86681075
6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole
CID 131743130
6-(imidazo[1,2-b]pyridazin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole
CID 86681119
4-bromo-2-N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]benzene-1,2-diamine
CID 86681073

Frequently Asked Questions

What is the IUPAC name of 6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole?
The IUPAC name of 6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole (CID 89498606) is 6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole is CSc1nc2ccc(Cn3cnc4cc(Br)cnc43)cc2s1.
What is the InChIKey of 6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole?
The InChIKey is PIEYBYZNQKXNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4S2/c1-21-15-19-11-3-2-9(4-13(11)22-15)7-20-8-18-12-5-10(16)6-17-14(12)20/h2-6,8H,7H2,1H3.
What are the key properties of 6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole?
6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole has a molecular weight of 391.32 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 89498606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).