5-[2-Benzyloxy-4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt

C26H26KN2O5S — CID 68838620

IUPAC—
SMILESCC(C)(Cc1ccc(N2CC(=O)NS2(=O)=O)c(OCc2ccccc2)c1)C(=O)c1ccccc1.[K]
InChIInChI=1S/C26H26N2O5S.K/c1-26(2,25(30)21-11-7-4-8-12-21)16-20-13-14-22(28-17-24(29)27-34(28,31)32)23(15-20)33-18-19-9-5-3-6-10-19;/h3-15H,16-18H2,1-2H3,(H,27,29);
InChIKeyPGRMRKLDSSCAJV-UHFFFAOYSA-N
MW517.67 g/mol
LogP3.52
Rot. Bonds8

About 5-[2-Benzyloxy-4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt

5-[2-Benzyloxy-4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt (PubChem CID 68838620) has the molecular formula C26H26KN2O5S and a molecular weight of 517.67 g/mol.

Molecular Properties

Compound Name5-[2-Benzyloxy-4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt
PubChem CID68838620
Molecular FormulaC26H26KN2O5S
Molecular Weight517.67 g/mol
Exact Mass517.12
IUPAC Name—
SMILESCC(C)(Cc1ccc(N2CC(=O)NS2(=O)=O)c(OCc2ccccc2)c1)C(=O)c1ccccc1.[K]
InChIInChI=1S/C26H26N2O5S.K/c1-26(2,25(30)21-11-7-4-8-12-21)16-20-13-14-22(28-17-24(29)27-34(28,31)32)23(15-20)33-18-19-9-5-3-6-10-19;/h3-15H,16-18H2,1-2H3,(H,27,29);
InChIKeyPGRMRKLDSSCAJV-UHFFFAOYSA-N
XLogP3.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-methyl-3-oxo-pentyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt
CID 69001892
5-(4-ethenyl-2-phenylmethoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 68838161
5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 158712105
5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 86632585
N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide
CID 68995192
1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one
CID 68840902
5-[4-[2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 68839041
potassium;hydride;5-(7-methoxy-3-phenylmethoxynaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 173085869
5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 68839224
5-(6-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 66750740
5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 66750905

Frequently Asked Questions

What is the IUPAC name of 5-[2-Benzyloxy-4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt?
The IUPAC name of 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) is not available.
What is the SMILES notation for 5-[2-Benzyloxy-4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt?
The canonical SMILES for 5-[2-Benzyloxy-4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt is CC(C)(Cc1ccc(N2CC(=O)NS2(=O)=O)c(OCc2ccccc2)c1)C(=O)c1ccccc1.[K].
What is the InChIKey of 5-[2-Benzyloxy-4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt?
The InChIKey is PGRMRKLDSSCAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S.K/c1-26(2,25(30)21-11-7-4-8-12-21)16-20-13-14-22(28-17-24(29)27-34(28,31)32)23(15-20)33-18-19-9-5-3-6-10-19;/h3-15H,16-18H2,1-2H3,(H,27,29);.
What are the key properties of 5-[2-Benzyloxy-4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt?
5-[2-Benzyloxy-4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt has a molecular weight of 517.67 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-Benzyloxy-4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt is sourced from PubChem (CID 68838620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).