acetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide

C18H22N4O5S — CID 155938497

IUPACacetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide
SMILESCC(=O)O.COc1ccc2[nH]nc(-c3nccn3C3CCS(=O)(=O)CC3)c2c1
InChIInChI=1S/C16H18N4O3S.C2H4O2/c1-23-12-2-3-14-13(10-12)15(19-18-14)16-17-6-7-20(16)11-4-8-24(21,22)9-5-11;1-2(3)4/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,19);1H3,(H,3,4)
InChIKeyRYZCDTQXZBLQSY-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.28
Rot. Bonds3

About acetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide

acetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide (PubChem CID 155938497) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is acetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Nameacetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide
PubChem CID155938497
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Nameacetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide
SMILESCC(=O)O.COc1ccc2[nH]nc(-c3nccn3C3CCS(=O)(=O)CC3)c2c1
InChIInChI=1S/C16H18N4O3S.C2H4O2/c1-23-12-2-3-14-13(10-12)15(19-18-14)16-17-6-7-20(16)11-4-8-24(21,22)9-5-11;1-2(3)4/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,19);1H3,(H,3,4)
InChIKeyRYZCDTQXZBLQSY-UHFFFAOYSA-N
XLogP2.28
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze acetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-(2,3,4-trimethoxyphenyl)imidazol-1-yl]thiane 1,1-dioxide
CID 154567633
2-[[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]methyl]-4-methylmorpholine
CID 154565707
5-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-indazole-3-carboxamide
CID 11509046
4-[2-(6-methoxy-2H-chromen-3-yl)imidazol-1-yl]cyclohexane-1-carboxylic acid
CID 166619622
3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole
CID 90398715
5-methoxy-N-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-indazole-3-carboxamide
CID 67274033
4-(2-naphthalen-1-ylimidazol-1-yl)thiane 1,1-dioxide
CID 154563991
2,5-diazabicyclo[2.2.2]octan-2-yl-(5-methoxy-1H-indazol-3-yl)methanone;hydrochloride
CID 11738804
5-methoxy-3-(1H-pyrazol-4-yl)-1H-indazole
CID 136964363
6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-indazole-3-carboxamide
CID 67273565
4-[6-(5-methoxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-2-one
CID 90398510
1-(4-methoxy-2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one
CID 147125187

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide?
The IUPAC name of acetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide (CID 155938497) is acetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for acetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide?
The canonical SMILES for acetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide is CC(=O)O.COc1ccc2[nH]nc(-c3nccn3C3CCS(=O)(=O)CC3)c2c1.
What is the InChIKey of acetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide?
The InChIKey is RYZCDTQXZBLQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S.C2H4O2/c1-23-12-2-3-14-13(10-12)15(19-18-14)16-17-6-7-20(16)11-4-8-24(21,22)9-5-11;1-2(3)4/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,19);1H3,(H,3,4).
What are the key properties of acetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide?
acetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide has a molecular weight of 406.46 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[2-(5-methoxy-1H-indazol-3-yl)imidazol-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 155938497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).