acetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide

C16H21N3O4S — CID 155938294

IUPACacetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide
SMILESCC(=O)O.Cc1cccc(-c2nccn2C2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C14H17N3O2S.C2H4O2/c1-11-3-2-4-13(16-11)14-15-7-8-17(14)12-5-9-20(18,19)10-6-12;1-2(3)4/h2-4,7-8,12H,5-6,9-10H2,1H3;1H3,(H,3,4)
InChIKeyIPTWLYIRNMRECY-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.09
Rot. Bonds2

About acetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide

acetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide (PubChem CID 155938294) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is acetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Nameacetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide
PubChem CID155938294
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nameacetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide
SMILESCC(=O)O.Cc1cccc(-c2nccn2C2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C14H17N3O2S.C2H4O2/c1-11-3-2-4-13(16-11)14-15-7-8-17(14)12-5-9-20(18,19)10-6-12;1-2(3)4/h2-4,7-8,12H,5-6,9-10H2,1H3;1H3,(H,3,4)
InChIKeyIPTWLYIRNMRECY-UHFFFAOYSA-N
XLogP2.09
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]thiane 1,1-dioxide
CID 155918918
4-(2-naphthalen-1-ylimidazol-1-yl)thiane 1,1-dioxide
CID 154563991
acetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide
CID 155938497
4-(2-pyrazolo[1,5-a]pyridin-7-ylimidazol-1-yl)thiane 1,1-dioxide
CID 154815819
4-[2-(2-fluorophenyl)imidazol-1-yl]thiane 1,1-dioxide
CID 154821323
4-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]cyclohexane-1-carboxylic acid
CID 166615913
4-[2-(2,3,4-trimethoxyphenyl)imidazol-1-yl]thiane 1,1-dioxide
CID 154567633
4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide
CID 154817593
4-[2-(2,6-dichlorophenyl)imidazol-1-yl]cyclohexane-1-carboxylic acid
CID 166619085
methyl 6-[1-[(1R,3R)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]pyridine-2-carboxylate
CID 165421967
N,N-dimethyl-1-[(3S,4S)-4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166622316
1-cyclobutyl-2-(1-methylpyrazol-3-yl)imidazole
CID 155911708

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide?
The IUPAC name of acetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide (CID 155938294) is acetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for acetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide?
The canonical SMILES for acetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide is CC(=O)O.Cc1cccc(-c2nccn2C2CCS(=O)(=O)CC2)n1.
What is the InChIKey of acetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide?
The InChIKey is IPTWLYIRNMRECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S.C2H4O2/c1-11-3-2-4-13(16-11)14-15-7-8-17(14)12-5-9-20(18,19)10-6-12;1-2(3)4/h2-4,7-8,12H,5-6,9-10H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide?
acetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide has a molecular weight of 351.43 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 155938294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).