2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one

C24H22N2O5S — CID 91142226

IUPAC2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)C(Cc1ccccc1)Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C24H22N2O5S/c27-22-15-18(11-12-21(22)26-16-23(28)25-32(26,30)31)14-20(13-17-7-3-1-4-8-17)24(29)19-9-5-2-6-10-19/h1-12,15-16,20,25,27-28H,13-14H2
InChIKeyIMXIEETVABSTDS-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.69
Rot. Bonds7

About 2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one

2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one (PubChem CID 91142226) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one
PubChem CID91142226
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)C(Cc1ccccc1)Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C24H22N2O5S/c27-22-15-18(11-12-21(22)26-16-23(28)25-32(26,30)31)14-20(13-17-7-3-1-4-8-17)24(29)19-9-5-2-6-10-19/h1-12,15-16,20,25,27-28H,13-14H2
InChIKeyIMXIEETVABSTDS-UHFFFAOYSA-N
XLogP3.69
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91043077
5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90789763
4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile
CID 91376646
(2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide
CID 91410364
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide
CID 90823212
5-[4-(2-benzoylbutyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 69091280
5-[3-hydroxy-7-(3-phenylpropyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90763645
N-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]ethanesulfonamide
CID 91205248
2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid
CID 91233335
5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90884599
3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one
CID 90849701
5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 161261359

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one?
The IUPAC name of 2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one (CID 91142226) is 2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one.
What is the SMILES notation for 2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one?
The canonical SMILES for 2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one is O=C(c1ccccc1)C(Cc1ccccc1)Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1.
What is the InChIKey of 2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one?
The InChIKey is IMXIEETVABSTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c27-22-15-18(11-12-21(22)26-16-23(28)25-32(26,30)31)14-20(13-17-7-3-1-4-8-17)24(29)19-9-5-2-6-10-19/h1-12,15-16,20,25,27-28H,13-14H2.
What are the key properties of 2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one?
2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one has a molecular weight of 450.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one is sourced from PubChem (CID 91142226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).