5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

C20H22N2O5S — CID 174578510

IUPAC5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESCC(C)(Cc1ccc(N2CC(C=O)NS2(=O)=O)c(O)c1)C(=O)c1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-20(2,19(25)15-6-4-3-5-7-15)11-14-8-9-17(18(24)10-14)22-12-16(13-23)21-28(22,26)27/h3-10,13,16,21,24H,11-12H2,1-2H3
InChIKeyQLQXYBUIGSOWLU-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.07
Rot. Bonds6

About 5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (PubChem CID 174578510) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.

Molecular Properties

Compound Name5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
PubChem CID174578510
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESCC(C)(Cc1ccc(N2CC(C=O)NS2(=O)=O)c(O)c1)C(=O)c1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-20(2,19(25)15-6-4-3-5-7-15)11-14-8-9-17(18(24)10-14)22-12-16(13-23)21-28(22,26)27/h3-10,13,16,21,24H,11-12H2,1-2H3
InChIKeyQLQXYBUIGSOWLU-UHFFFAOYSA-N
XLogP2.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174579738
5-(4-ethenyl-2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174578515
5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 69003223
bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 175259282
5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 68837768
5-[2-Benzyloxy-4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt
CID 68838620
2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174554327
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
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
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
3-(4-tert-butylphenyl)-2,2-dimethyl-1-(4-phenylphenyl)propan-1-one
CID 100928850

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The IUPAC name of 5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (CID 174578510) is 5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.
What is the SMILES notation for 5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The canonical SMILES for 5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is CC(C)(Cc1ccc(N2CC(C=O)NS2(=O)=O)c(O)c1)C(=O)c1ccccc1.
What is the InChIKey of 5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The InChIKey is QLQXYBUIGSOWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-20(2,19(25)15-6-4-3-5-7-15)11-14-8-9-17(18(24)10-14)22-12-16(13-23)21-28(22,26)27/h3-10,13,16,21,24H,11-12H2,1-2H3.
What are the key properties of 5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde has a molecular weight of 402.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is sourced from PubChem (CID 174578510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).