(3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol

C17H18N4O3S — CID 56864786

IUPAC(3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](n2ccnc2-c2ccccc2Cn2cccn2)C1
InChIInChI=1S/C17H18N4O3S/c22-16-12-25(23,24)11-15(16)21-9-7-18-17(21)14-5-2-1-4-13(14)10-20-8-3-6-19-20/h1-9,15-16,22H,10-12H2/t15-,16-/m1/s1
InChIKeySUUWGTKBFZNTRP-HZPDHXFCSA-N
MW358.42 g/mol
LogP1.13
Rot. Bonds4

About (3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol

(3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol (PubChem CID 56864786) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is (3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol
PubChem CID56864786
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name(3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](n2ccnc2-c2ccccc2Cn2cccn2)C1
InChIInChI=1S/C17H18N4O3S/c22-16-12-25(23,24)11-15(16)21-9-7-18-17(21)14-5-2-1-4-13(14)10-20-8-3-6-19-20/h1-9,15-16,22H,10-12H2/t15-,16-/m1/s1
InChIKeySUUWGTKBFZNTRP-HZPDHXFCSA-N
XLogP1.13
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol with MolForge

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Related Compounds

2-methyl-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]butan-2-ol
CID 146046653
2-(dimethylamino)-N-[(3S,4S)-4-[2-(2-fluorophenyl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]acetamide
CID 155918886
2-[5-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]benzimidazol-1-yl]ethanol
CID 138808259
N-methyl-2-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]ethanesulfonamide
CID 70729808
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111141665
2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione
CID 168519794
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 71900679
4-(2-naphthalen-1-ylimidazol-1-yl)thiane 1,1-dioxide
CID 154563991
4-(chloromethyl)-2-[2-(pyrazol-1-ylmethyl)phenyl]-1,3-thiazole
CID 43138436
1-(2-hydroxycyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 110933208
4-[2-(2-fluorophenyl)imidazol-1-yl]thiane 1,1-dioxide
CID 154821323
2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110893190

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol?
The IUPAC name of (3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol (CID 56864786) is (3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol.
What is the SMILES notation for (3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol?
The canonical SMILES for (3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol is O=S1(=O)C[C@@H](O)[C@H](n2ccnc2-c2ccccc2Cn2cccn2)C1.
What is the InChIKey of (3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol?
The InChIKey is SUUWGTKBFZNTRP-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H18N4O3S/c22-16-12-25(23,24)11-15(16)21-9-7-18-17(21)14-5-2-1-4-13(14)10-20-8-3-6-19-20/h1-9,15-16,22H,10-12H2/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol?
(3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol has a molecular weight of 358.42 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,1-dioxo-4-[2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]thiolan-3-ol is sourced from PubChem (CID 56864786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).