5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde

C11H12F3N3O3S — CID 166079450

IUPAC5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde
SMILESCN1CCN(Cc2cnc(C=O)c(C(F)(F)F)c2)S1(=O)=O
InChIInChI=1S/C11H12F3N3O3S/c1-16-2-3-17(21(16,19)20)6-8-4-9(11(12,13)14)10(7-18)15-5-8/h4-5,7H,2-3,6H2,1H3
InChIKeyVYIMWUWIEFBALL-UHFFFAOYSA-N
MW323.30 g/mol
LogP0.91
Rot. Bonds3

About 5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde

5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde (PubChem CID 166079450) has the molecular formula C11H12F3N3O3S and a molecular weight of 323.30 g/mol. Its IUPAC name is 5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde
PubChem CID166079450
Molecular FormulaC11H12F3N3O3S
Molecular Weight323.30 g/mol
Exact Mass323.06
IUPAC Name5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde
SMILESCN1CCN(Cc2cnc(C=O)c(C(F)(F)F)c2)S1(=O)=O
InChIInChI=1S/C11H12F3N3O3S/c1-16-2-3-17(21(16,19)20)6-8-4-9(11(12,13)14)10(7-18)15-5-8/h4-5,7H,2-3,6H2,1H3
InChIKeyVYIMWUWIEFBALL-UHFFFAOYSA-N
XLogP0.91
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 50.91
H-Bond Donors ≤ 50
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 5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde?
The IUPAC name of 5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde (CID 166079450) is 5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde.
What is the SMILES notation for 5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde?
The canonical SMILES for 5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde is CN1CCN(Cc2cnc(C=O)c(C(F)(F)F)c2)S1(=O)=O.
What is the InChIKey of 5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde?
The InChIKey is VYIMWUWIEFBALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3S/c1-16-2-3-17(21(16,19)20)6-8-4-9(11(12,13)14)10(7-18)15-5-8/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde?
5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde has a molecular weight of 323.30 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde is sourced from PubChem (CID 166079450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).