1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide

C26H20N4O4S — CID 55602710

IUPAC1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)N(Cc2cc(-c3ccccc3)on2)c2ccccc2N1Cc1cc(-c2ccccc2)on1
InChIInChI=1S/C26H20N4O4S/c31-35(32)29(17-21-15-25(33-27-21)19-9-3-1-4-10-19)23-13-7-8-14-24(23)30(35)18-22-16-26(34-28-22)20-11-5-2-6-12-20/h1-16H,17-18H2
InChIKeyAIJUODPIGFFTIG-UHFFFAOYSA-N
MW484.54 g/mol
LogP5.27
Rot. Bonds6

About 1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide

1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 55602710) has the molecular formula C26H20N4O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is 1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID55602710
Molecular FormulaC26H20N4O4S
Molecular Weight484.54 g/mol
Exact Mass484.12
IUPAC Name1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)N(Cc2cc(-c3ccccc3)on2)c2ccccc2N1Cc1cc(-c2ccccc2)on1
InChIInChI=1S/C26H20N4O4S/c31-35(32)29(17-21-15-25(33-27-21)19-9-3-1-4-10-19)23-13-7-8-14-24(23)30(35)18-22-16-26(34-28-22)20-11-5-2-6-12-20/h1-16H,17-18H2
InChIKeyAIJUODPIGFFTIG-UHFFFAOYSA-N
XLogP5.27
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 55602710) is 1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide is O=S1(=O)N(Cc2cc(-c3ccccc3)on2)c2ccccc2N1Cc1cc(-c2ccccc2)on1.
What is the InChIKey of 1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is AIJUODPIGFFTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4S/c31-35(32)29(17-21-15-25(33-27-21)19-9-3-1-4-10-19)23-13-7-8-14-24(23)30(35)18-22-16-26(34-28-22)20-11-5-2-6-12-20/h1-16H,17-18H2.
What are the key properties of 1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 484.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 55602710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).