bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

C16H16N2O4S — CID 175259282

IUPACbicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESC1=CC2=CC=C1C2.O=CC1CN(c2ccccc2O)S(=O)(=O)N1
InChIInChI=1S/C9H10N2O4S.C7H6/c12-6-7-5-11(16(14,15)10-7)8-3-1-2-4-9(8)13;1-2-7-4-3-6(1)5-7/h1-4,6-7,10,13H,5H2;1-4H,5H2
InChIKeyQKJUAIOUHVHUSN-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.43
Rot. Bonds2

About bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (PubChem CID 175259282) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
PubChem CID175259282
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Namebicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESC1=CC2=CC=C1C2.O=CC1CN(c2ccccc2O)S(=O)(=O)N1
InChIInChI=1S/C9H10N2O4S.C7H6/c12-6-7-5-11(16(14,15)10-7)8-3-1-2-4-9(8)13;1-2-7-4-3-6(1)5-7/h1-4,6-7,10,13H,5H2;1-4H,5H2
InChIKeyQKJUAIOUHVHUSN-UHFFFAOYSA-N
XLogP1.43
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The IUPAC name of bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (CID 175259282) is bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.
What is the SMILES notation for bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The canonical SMILES for bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is C1=CC2=CC=C1C2.O=CC1CN(c2ccccc2O)S(=O)(=O)N1.
What is the InChIKey of bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The InChIKey is QKJUAIOUHVHUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S.C7H6/c12-6-7-5-11(16(14,15)10-7)8-3-1-2-4-9(8)13;1-2-7-4-3-6(1)5-7/h1-4,6-7,10,13H,5H2;1-4H,5H2.
What are the key properties of bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde has a molecular weight of 332.38 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is sourced from PubChem (CID 175259282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).