2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline

C16H14ClF3N4O2S — CID 162611112

IUPAC2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline
SMILESCCSc1cc(Cl)c(N(O)O)cc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C16H14ClF3N4O2S/c1-3-27-13-6-10(17)12(24(25)26)5-9(13)14-22-11-4-8(16(18,19)20)7-21-15(11)23(14)2/h4-7,25-26H,3H2,1-2H3
InChIKeyVEFIESVKXQLAAP-UHFFFAOYSA-N
MW418.83 g/mol
LogP5.00
Rot. Bonds4

About 2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline

2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline (PubChem CID 162611112) has the molecular formula C16H14ClF3N4O2S and a molecular weight of 418.83 g/mol. Its IUPAC name is 2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline.

Molecular Properties

Compound Name2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline
PubChem CID162611112
Molecular FormulaC16H14ClF3N4O2S
Molecular Weight418.83 g/mol
Exact Mass418.05
IUPAC Name2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline
SMILESCCSc1cc(Cl)c(N(O)O)cc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C16H14ClF3N4O2S/c1-3-27-13-6-10(17)12(24(25)26)5-9(13)14-22-11-4-8(16(18,19)20)7-21-15(11)23(14)2/h4-7,25-26H,3H2,1-2H3
InChIKeyVEFIESVKXQLAAP-UHFFFAOYSA-N
XLogP5.00
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.83
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline?
The IUPAC name of 2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline (CID 162611112) is 2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline.
What is the SMILES notation for 2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline?
The canonical SMILES for 2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline is CCSc1cc(Cl)c(N(O)O)cc1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of 2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline?
The InChIKey is VEFIESVKXQLAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O2S/c1-3-27-13-6-10(17)12(24(25)26)5-9(13)14-22-11-4-8(16(18,19)20)7-21-15(11)23(14)2/h4-7,25-26H,3H2,1-2H3.
What are the key properties of 2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline?
2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline has a molecular weight of 418.83 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline is sourced from PubChem (CID 162611112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).