5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C22H20N2O5S — CID 91556631

IUPAC5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1cc(-c2ccc(CO)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C22H20N2O5S/c25-14-16-6-8-18(9-7-16)19-10-11-21(29-15-17-4-2-1-3-5-17)20(12-19)24-13-22(26)23-30(24,27)28/h1-13,23,25-26H,14-15H2
InChIKeyWYVJHNUDPMCCCB-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.44
Rot. Bonds6

About 5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91556631) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID91556631
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1cc(-c2ccc(CO)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C22H20N2O5S/c25-14-16-6-8-18(9-7-16)19-10-11-21(29-15-17-4-2-1-3-5-17)20(12-19)24-13-22(26)23-30(24,27)28/h1-13,23,25-26H,14-15H2
InChIKeyWYVJHNUDPMCCCB-UHFFFAOYSA-N
XLogP3.44
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol with MolForge

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Related Compounds

5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91349833
5-[4-(furan-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91178523
6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid
CID 91259492
5-[7-(cyclopenten-1-yl)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91069982
1,1-dioxo-5-[2-phenylmethoxy-4-(3-phenylprop-1-enyl)phenyl]-2H-1,2,5-thiadiazol-3-ol
CID 90975923
2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid
CID 91233335
3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide
CID 90961949
2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile
CID 91600856
5-phenyl-2-phenylmethoxyphenol
CID 11994792
(3-phenyl-4-phenylmethoxyphenyl)methanol
CID 164896135
2-methyl-4-(4-methylphenyl)-1-phenylmethoxybenzene
CID 142190093
2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid
CID 22682634

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91556631) is 5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1cc(-c2ccc(CO)cc2)ccc1OCc1ccccc1.
What is the InChIKey of 5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is WYVJHNUDPMCCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c25-14-16-6-8-18(9-7-16)19-10-11-21(29-15-17-4-2-1-3-5-17)20(12-19)24-13-22(26)23-30(24,27)28/h1-13,23,25-26H,14-15H2.
What are the key properties of 5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 424.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91556631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).