5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C19H22N2O5S — CID 91043077

About 5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91043077) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

• Compound Name: 5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• PubChem CID: 91043077
• Molecular Formula: C19H22N2O5S
• Molecular Weight: 390.46 g/mol
• Exact Mass: 390.12
• IUPAC Name: 5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• SMILES: CC(C)(Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1)C(O)c1ccccc1
• InChI: InChI=1S/C19H22N2O5S/c1-19(2,18(24)14-6-4-3-5-7-14)11-13-8-9-15(16(22)10-13)21-12-17(23)20-27(21,25)26/h3-10,12,18,20,22-24H,11H2,1-2H3
• InChIKey: MIAVECDKTOKFMB-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 110.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.46
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

The IUPAC name of 5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91043077) is 5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

What is the SMILES notation for 5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

The canonical SMILES for 5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is CC(C)(Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1)C(O)c1ccccc1.

What is the InChIKey of 5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

The InChIKey is MIAVECDKTOKFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-19(2,18(24)14-6-4-3-5-7-14)11-13-8-9-15(16(22)10-13)21-12-17(23)20-27(21,25)26/h3-10,12,18,20,22-24H,11H2,1-2H3.

What are the key properties of 5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 390.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91043077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).