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

C17H12F3N5O3S — CID 154998313

IUPAC3-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)cnc21
InChIInChI=1S/C17H12F3N5O3S/c1-2-25-13-11(5-8(7-21-13)14(26)27)22-15(25)24-16-23-10-4-3-9(6-12(10)29-16)28-17(18,19)20/h3-7H,2H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyVZTWTAGPQVWKIT-UHFFFAOYSA-N
MW423.38 g/mol
LogP4.40
Rot. Bonds5

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

3-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 154998313) has the molecular formula C17H12F3N5O3S and a molecular weight of 423.38 g/mol. Its IUPAC name is 3-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID154998313
Molecular FormulaC17H12F3N5O3S
Molecular Weight423.38 g/mol
Exact Mass423.06
IUPAC Name3-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)cnc21
InChIInChI=1S/C17H12F3N5O3S/c1-2-25-13-11(5-8(7-21-13)14(26)27)22-15(25)24-16-23-10-4-3-9(6-12(10)29-16)28-17(18,19)20/h3-7H,2H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyVZTWTAGPQVWKIT-UHFFFAOYSA-N
XLogP4.40
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid (CID 154998313) is 3-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid is CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)cnc21.
What is the InChIKey of 3-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is VZTWTAGPQVWKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O3S/c1-2-25-13-11(5-8(7-21-13)14(26)27)22-15(25)24-16-23-10-4-3-9(6-12(10)29-16)28-17(18,19)20/h3-7H,2H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 3-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
3-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 423.38 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 154998313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).