3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid

C16H12N4O3S2 — CID 152634661

IUPAC3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCS(=O)c1nc2ccc(Cn3cnc4cc(C(=O)O)cnc43)cc2s1
InChIInChI=1S/C16H12N4O3S2/c1-25(23)16-19-11-3-2-9(4-13(11)24-16)7-20-8-18-12-5-10(15(21)22)6-17-14(12)20/h2-6,8H,7H2,1H3,(H,21,22)
InChIKeyZEGSJRRRTOZLMR-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.52
Rot. Bonds4

About 3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid

3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 152634661) has the molecular formula C16H12N4O3S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID152634661
Molecular FormulaC16H12N4O3S2
Molecular Weight372.43 g/mol
Exact Mass372.04
IUPAC Name3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCS(=O)c1nc2ccc(Cn3cnc4cc(C(=O)O)cnc43)cc2s1
InChIInChI=1S/C16H12N4O3S2/c1-25(23)16-19-11-3-2-9(4-13(11)24-16)7-20-8-18-12-5-10(15(21)22)6-17-14(12)20/h2-6,8H,7H2,1H3,(H,21,22)
InChIKeyZEGSJRRRTOZLMR-UHFFFAOYSA-N
XLogP2.52
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid with MolForge

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Related Compounds

6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole
CID 86681052
3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 126761236
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
6-[(6-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 121275215
2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole
CID 89498289
5-[(6-methylimidazo[4,5-b]pyridin-3-yl)methyl]furan-2-carboxylic acid
CID 82061397
trans-(1R,2R)-2-[[6-[[6-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 71549176
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 3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid (CID 152634661) is 3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid is CS(=O)c1nc2ccc(Cn3cnc4cc(C(=O)O)cnc43)cc2s1.
What is the InChIKey of 3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is ZEGSJRRRTOZLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S2/c1-25(23)16-19-11-3-2-9(4-13(11)24-16)7-20-8-18-12-5-10(15(21)22)6-17-14(12)20/h2-6,8H,7H2,1H3,(H,21,22).
What are the key properties of 3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid?
3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 372.43 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 152634661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).