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

C16H10F3N5O3S — CID 58397776

IUPAC3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)cnc21
InChIInChI=1S/C16H10F3N5O3S/c1-24-12-10(4-7(6-20-12)13(25)26)21-14(24)23-15-22-9-3-2-8(5-11(9)28-15)27-16(17,18)19/h2-6H,1H3,(H,25,26)(H,21,22,23)
InChIKeyFENQDVIJSHDLNJ-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.92
Rot. Bonds4

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

3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 58397776) has the molecular formula C16H10F3N5O3S and a molecular weight of 409.35 g/mol. Its IUPAC name is 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID58397776
Molecular FormulaC16H10F3N5O3S
Molecular Weight409.35 g/mol
Exact Mass409.05
IUPAC Name3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)cnc21
InChIInChI=1S/C16H10F3N5O3S/c1-24-12-10(4-7(6-20-12)13(25)26)21-14(24)23-15-22-9-3-2-8(5-11(9)28-15)27-16(17,18)19/h2-6H,1H3,(H,25,26)(H,21,22,23)
InChIKeyFENQDVIJSHDLNJ-UHFFFAOYSA-N
XLogP3.92
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid (CID 58397776) is 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)cnc21.
What is the InChIKey of 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is FENQDVIJSHDLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O3S/c1-24-12-10(4-7(6-20-12)13(25)26)21-14(24)23-15-22-9-3-2-8(5-11(9)28-15)27-16(17,18)19/h2-6H,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 409.35 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 58397776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).