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

C15H11FN4OS2 — CID 86681052

IUPAC6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole
SMILESCS(=O)c1nc2ccc(Cn3cnc4cc(F)cnc43)cc2s1
InChIInChI=1S/C15H11FN4OS2/c1-23(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
InChIKeyXOTOOICDIDVRRC-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.97
Rot. Bonds3

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

6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole (PubChem CID 86681052) has the molecular formula C15H11FN4OS2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole
PubChem CID86681052
Molecular FormulaC15H11FN4OS2
Molecular Weight346.41 g/mol
Exact Mass346.04
IUPAC Name6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole
SMILESCS(=O)c1nc2ccc(Cn3cnc4cc(F)cnc43)cc2s1
InChIInChI=1S/C15H11FN4OS2/c1-23(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
InChIKeyXOTOOICDIDVRRC-UHFFFAOYSA-N
XLogP2.97
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 152634661
6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole
CID 86681075
2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole
CID 86681131
6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole
CID 89498606
trans-(2R,3R)-3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol
CID 89499750
(1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 71550551
2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole
CID 89498289
6-[(6-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 121275215
3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 126761236
6-ethoxy-2-methylsulfinyl-1,3-benzothiazole
CID 119089586
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
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

Frequently Asked Questions

What is the IUPAC name of 6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole?
The IUPAC name of 6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole (CID 86681052) is 6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole.
What is the SMILES notation for 6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole?
The canonical SMILES for 6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole is CS(=O)c1nc2ccc(Cn3cnc4cc(F)cnc43)cc2s1.
What is the InChIKey of 6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole?
The InChIKey is XOTOOICDIDVRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4OS2/c1-23(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-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole?
6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole has a molecular weight of 346.41 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole is sourced from PubChem (CID 86681052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).