[(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate

C14H15F3N4O4S — CID 142305716

IUPAC[(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate
SMILESCCS(=O)(=O)C/C(=N\OC(C)=O)c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C14H15F3N4O4S/c1-4-26(23,24)7-11(20-25-8(2)22)13-19-10-5-9(14(15,16)17)6-18-12(10)21(13)3/h5-6H,4,7H2,1-3H3/b20-11+
InChIKeyCTDKVOSFYWFGMY-RGVLZGJSSA-N
MW392.36 g/mol
LogP1.69
Rot. Bonds5

About [(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate

[(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate (PubChem CID 142305716) has the molecular formula C14H15F3N4O4S and a molecular weight of 392.36 g/mol. Its IUPAC name is [(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate
PubChem CID142305716
Molecular FormulaC14H15F3N4O4S
Molecular Weight392.36 g/mol
Exact Mass392.08
IUPAC Name[(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate
SMILESCCS(=O)(=O)C/C(=N\OC(C)=O)c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C14H15F3N4O4S/c1-4-26(23,24)7-11(20-25-8(2)22)13-19-10-5-9(14(15,16)17)6-18-12(10)21(13)3/h5-6H,4,7H2,1-3H3/b20-11+
InChIKeyCTDKVOSFYWFGMY-RGVLZGJSSA-N
XLogP1.69
TPSA103.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-2-methylbut-1-enyl]-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]propan-1-imine
CID 166694604
2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine
CID 157456060
3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea
CID 118086396
2-[3-ethylsulfonyl-5-(trimethoxymethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118570981
3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride
CID 90382210
2-[4-ethylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118148715
2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 177236307
2-ethylsulfonyl-N-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 177236099
methyl 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate
CID 122462272
2-ethylsulfonyl-6-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 177236373
6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine
CID 118581459
2-[3-ethylsulfonyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134521194

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate?
The IUPAC name of [(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate (CID 142305716) is [(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate.
What is the SMILES notation for [(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate?
The canonical SMILES for [(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate is CCS(=O)(=O)C/C(=N\OC(C)=O)c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of [(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate?
The InChIKey is CTDKVOSFYWFGMY-RGVLZGJSSA-N. The full InChI is InChI=1S/C14H15F3N4O4S/c1-4-26(23,24)7-11(20-25-8(2)22)13-19-10-5-9(14(15,16)17)6-18-12(10)21(13)3/h5-6H,4,7H2,1-3H3/b20-11+.
What are the key properties of [(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate?
[(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate has a molecular weight of 392.36 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate is sourced from PubChem (CID 142305716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).