3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one

C18H20N2O5S — CID 90849701

IUPAC3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one
SMILESCOC(Cc1ccc(N2CCNS2(=O)=O)c(O)c1)C(=O)c1ccccc1
InChIInChI=1S/C18H20N2O5S/c1-25-17(18(22)14-5-3-2-4-6-14)12-13-7-8-15(16(21)11-13)20-10-9-19-26(20,23)24/h2-8,11,17,19,21H,9-10,12H2,1H3
InChIKeyNOCAMNGIPZIMHT-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.49
Rot. Bonds6

About 3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one

3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one (PubChem CID 90849701) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one
PubChem CID90849701
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one
SMILESCOC(Cc1ccc(N2CCNS2(=O)=O)c(O)c1)C(=O)c1ccccc1
InChIInChI=1S/C18H20N2O5S/c1-25-17(18(22)14-5-3-2-4-6-14)12-13-7-8-15(16(21)11-13)20-10-9-19-26(20,23)24/h2-8,11,17,19,21H,9-10,12H2,1H3
InChIKeyNOCAMNGIPZIMHT-UHFFFAOYSA-N
XLogP1.49
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one with MolForge

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Related Compounds

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
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
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
2,3-dimethoxy-1-phenylpropan-1-one
CID 90073170
3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol
CID 69091366
5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174578510
2-(2-tert-butylphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
CID 117002998
3-bromo-2-methoxy-1-phenylpropan-1-one
CID 14063307
2-methoxy-1,4-diphenylbutane-1,4-dione
CID 11459858
5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24970101
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
CID 18443662
[2-hydroxy-4-(2-hydroxypropyl)phenyl]-phenylmethanone
CID 70252178

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one?
The IUPAC name of 3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one (CID 90849701) is 3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one.
What is the SMILES notation for 3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one?
The canonical SMILES for 3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one is COC(Cc1ccc(N2CCNS2(=O)=O)c(O)c1)C(=O)c1ccccc1.
What is the InChIKey of 3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one?
The InChIKey is NOCAMNGIPZIMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-25-17(18(22)14-5-3-2-4-6-14)12-13-7-8-15(16(21)11-13)20-10-9-19-26(20,23)24/h2-8,11,17,19,21H,9-10,12H2,1H3.
What are the key properties of 3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one?
3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one has a molecular weight of 376.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one is sourced from PubChem (CID 90849701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).