5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C19H20N2O5S — CID 69003223

IUPAC5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)(Cc1ccccc1)C(=O)c1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C19H20N2O5S/c1-19(2,11-13-6-4-3-5-7-13)18(24)14-8-9-15(16(22)10-14)21-12-17(23)20-27(21,25)26/h3-10,22H,11-12H2,1-2H3,(H,20,23)
InChIKeyPTNZFODBQBBTDY-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.02
Rot. Bonds5

About 5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 69003223) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID69003223
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)(Cc1ccccc1)C(=O)c1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C19H20N2O5S/c1-19(2,11-13-6-4-3-5-7-13)18(24)14-8-9-15(16(22)10-14)21-12-17(23)20-27(21,25)26/h3-10,22H,11-12H2,1-2H3,(H,20,23)
InChIKeyPTNZFODBQBBTDY-UHFFFAOYSA-N
XLogP2.02
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 69003223) is 5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)(Cc1ccccc1)C(=O)c1ccc(N2CC(=O)NS2(=O)=O)c(O)c1.
What is the InChIKey of 5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is PTNZFODBQBBTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-19(2,11-13-6-4-3-5-7-13)18(24)14-8-9-15(16(22)10-14)21-12-17(23)20-27(21,25)26/h3-10,22H,11-12H2,1-2H3,(H,20,23).
What are the key properties of 5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 388.45 g/mol, XLogP of 2.02, 5 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-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 69003223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).