2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide

C21H15Cl2NO4S — CID 46901691

IUPAC2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide
SMILESO=S1(=O)C(c2ccccc2)=C(c2ccccc2)C(OO)N1c1c(Cl)cccc1Cl
InChIInChI=1S/C21H15Cl2NO4S/c22-16-12-7-13-17(23)19(16)24-21(28-25)18(14-8-3-1-4-9-14)20(29(24,26)27)15-10-5-2-6-11-15/h1-13,21,25H
InChIKeyVUILURNEJQVMOC-UHFFFAOYSA-N
MW448.33 g/mol
LogP5.53
Rot. Bonds4

About 2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide

2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide (PubChem CID 46901691) has the molecular formula C21H15Cl2NO4S and a molecular weight of 448.33 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide
PubChem CID46901691
Molecular FormulaC21H15Cl2NO4S
Molecular Weight448.33 g/mol
Exact Mass447.01
IUPAC Name2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide
SMILESO=S1(=O)C(c2ccccc2)=C(c2ccccc2)C(OO)N1c1c(Cl)cccc1Cl
InChIInChI=1S/C21H15Cl2NO4S/c22-16-12-7-13-17(23)19(16)24-21(28-25)18(14-8-3-1-4-9-14)20(29(24,26)27)15-10-5-2-6-11-15/h1-13,21,25H
InChIKeyVUILURNEJQVMOC-UHFFFAOYSA-N
XLogP5.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.33
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide?
The IUPAC name of 2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide (CID 46901691) is 2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide?
The canonical SMILES for 2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide is O=S1(=O)C(c2ccccc2)=C(c2ccccc2)C(OO)N1c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide?
The InChIKey is VUILURNEJQVMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO4S/c22-16-12-7-13-17(23)19(16)24-21(28-25)18(14-8-3-1-4-9-14)20(29(24,26)27)15-10-5-2-6-11-15/h1-13,21,25H.
What are the key properties of 2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide?
2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide has a molecular weight of 448.33 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide is sourced from PubChem (CID 46901691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).