5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H22N2O5S — CID 159006147

IUPAC5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCCCCC(=O)CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C16H22N2O5S/c1-2-3-4-5-13(19)8-6-12-7-9-14(15(20)10-12)18-11-16(21)17-24(18,22)23/h7,9-10,20H,2-6,8,11H2,1H3,(H,17,21)
InChIKeyJRYDLFOJQPFXQV-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.66
Rot. Bonds8

About 5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 159006147) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID159006147
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCCCCC(=O)CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C16H22N2O5S/c1-2-3-4-5-13(19)8-6-12-7-9-14(15(20)10-12)18-11-16(21)17-24(18,22)23/h7,9-10,20H,2-6,8,11H2,1H3,(H,17,21)
InChIKeyJRYDLFOJQPFXQV-UHFFFAOYSA-N
XLogP1.66
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 159403241
3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide
CID 24955385
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea
CID 68556328
ethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 172738448
3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide
CID 68554358
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
5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid
CID 66750756
5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 69003223
5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 159903987

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 159006147) is 5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCCCCC(=O)CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1.
What is the InChIKey of 5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is JRYDLFOJQPFXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-2-3-4-5-13(19)8-6-12-7-9-14(15(20)10-12)18-11-16(21)17-24(18,22)23/h7,9-10,20H,2-6,8,11H2,1H3,(H,17,21).
What are the key properties of 5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 354.43 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 159006147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).