2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid

C9H10F3N3O4S2 — CID 107304400

IUPAC2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H10F3N3O4S2/c10-9(11,12)7-13-8(20-14-7)15-1-2-21(18,19)4-5(15)3-6(16)17/h5H,1-4H2,(H,16,17)
InChIKeyPSZAFEXDYOXSOW-UHFFFAOYSA-N
MW345.32 g/mol
LogP0.63
Rot. Bonds3

About 2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid

2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid (PubChem CID 107304400) has the molecular formula C9H10F3N3O4S2 and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid
PubChem CID107304400
Molecular FormulaC9H10F3N3O4S2
Molecular Weight345.32 g/mol
Exact Mass345.01
IUPAC Name2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H10F3N3O4S2/c10-9(11,12)7-13-8(20-14-7)15-1-2-21(18,19)4-5(15)3-6(16)17/h5H,1-4H2,(H,16,17)
InChIKeyPSZAFEXDYOXSOW-UHFFFAOYSA-N
XLogP0.63
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid (CID 107304400) is 2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is PSZAFEXDYOXSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4S2/c10-9(11,12)7-13-8(20-14-7)15-1-2-21(18,19)4-5(15)3-6(16)17/h5H,1-4H2,(H,16,17).
What are the key properties of 2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 345.32 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 107304400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).