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

C16H10F3N5O2S — CID 154998111

IUPAC3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)cnc21
InChIInChI=1S/C16H10F3N5O2S/c1-24-12-10(4-7(6-20-12)13(25)26)21-14(24)23-15-22-9-3-2-8(16(17,18)19)5-11(9)27-15/h2-6H,1H3,(H,25,26)(H,21,22,23)
InChIKeyJYGUWIOZCJTRBH-UHFFFAOYSA-N
MW393.35 g/mol
LogP4.04
Rot. Bonds3

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

3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 154998111) has the molecular formula C16H10F3N5O2S and a molecular weight of 393.35 g/mol. Its IUPAC name is 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID154998111
Molecular FormulaC16H10F3N5O2S
Molecular Weight393.35 g/mol
Exact Mass393.05
IUPAC Name3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)cnc21
InChIInChI=1S/C16H10F3N5O2S/c1-24-12-10(4-7(6-20-12)13(25)26)21-14(24)23-15-22-9-3-2-8(16(17,18)19)5-11(9)27-15/h2-6H,1H3,(H,25,26)(H,21,22,23)
InChIKeyJYGUWIOZCJTRBH-UHFFFAOYSA-N
XLogP4.04
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 154998154
4-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]pentan-1-one
CID 58397838
1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87361154
N-(1,5-dimethylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 134445468
(4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397527
1-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360012
3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 86656797
4-ethoxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397719
4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397724
(2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione
CID 58397754
3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine
CID 171924286
1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 134445451

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid (CID 154998111) is 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid is Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)cnc21.
What is the InChIKey of 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is JYGUWIOZCJTRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O2S/c1-24-12-10(4-7(6-20-12)13(25)26)21-14(24)23-15-22-9-3-2-8(16(17,18)19)5-11(9)27-15/h2-6H,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 393.35 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 154998111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).