5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C22H20N2O4S — CID 91349833

IUPAC5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1cc(Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C22H20N2O4S/c25-22-15-24(29(26,27)23-22)20-14-19(13-17-7-3-1-4-8-17)11-12-21(20)28-16-18-9-5-2-6-10-18/h1-12,14-15,23,25H,13,16H2
InChIKeySHQITHLILBJQDP-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.87
Rot. Bonds6

About 5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91349833) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID91349833
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1cc(Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C22H20N2O4S/c25-22-15-24(29(26,27)23-22)20-14-19(13-17-7-3-1-4-8-17)11-12-21(20)28-16-18-9-5-2-6-10-18/h1-12,14-15,23,25H,13,16H2
InChIKeySHQITHLILBJQDP-UHFFFAOYSA-N
XLogP3.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91556631
6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid
CID 91259492
1,1-dioxo-5-[2-phenylmethoxy-4-(3-phenylprop-1-enyl)phenyl]-2H-1,2,5-thiadiazol-3-ol
CID 90975923
5-[4-(furan-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91178523
3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide
CID 90961949
5-[7-(cyclopenten-1-yl)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91069982
2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid
CID 91233335
5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 123399069
[5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate
CID 91079553
methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate
CID 91054010
5-[3-hydroxy-7-(3-phenylpropyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90763645
tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate
CID 90771056

Frequently Asked Questions

What is the IUPAC name of 5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91349833) is 5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1cc(Cc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of 5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is SHQITHLILBJQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c25-22-15-24(29(26,27)23-22)20-14-19(13-17-7-3-1-4-8-17)11-12-21(20)28-16-18-9-5-2-6-10-18/h1-12,14-15,23,25H,13,16H2.
What are the key properties of 5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 408.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91349833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).