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

C17H12F3N5O2S — CID 154997992

IUPACmethyl 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C
InChIInChI=1S/C17H12F3N5O2S/c1-25-13-11(5-8(7-21-13)14(26)27-2)22-15(25)24-16-23-10-4-3-9(17(18,19)20)6-12(10)28-16/h3-7H,1-2H3,(H,22,23,24)
InChIKeyWECDVQBOKVEEJD-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.13
Rot. Bonds3

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

methyl 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 154997992) has the molecular formula C17H12F3N5O2S and a molecular weight of 407.38 g/mol. Its IUPAC name is methyl 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylate
PubChem CID154997992
Molecular FormulaC17H12F3N5O2S
Molecular Weight407.38 g/mol
Exact Mass407.07
IUPAC Namemethyl 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C
InChIInChI=1S/C17H12F3N5O2S/c1-25-13-11(5-8(7-21-13)14(26)27-2)22-15(25)24-16-23-10-4-3-9(17(18,19)20)6-12(10)28-16/h3-7H,1-2H3,(H,22,23,24)
InChIKeyWECDVQBOKVEEJD-UHFFFAOYSA-N
XLogP4.13
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylate (CID 154997992) is methyl 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylate is COC(=O)c1cnc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C.
What is the InChIKey of methyl 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylate?
The InChIKey is WECDVQBOKVEEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O2S/c1-25-13-11(5-8(7-21-13)14(26)27-2)22-15(25)24-16-23-10-4-3-9(17(18,19)20)6-12(10)28-16/h3-7H,1-2H3,(H,22,23,24).
What are the key properties of methyl 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylate?
methyl 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 407.38 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 154997992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).