2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid

C10H15F3N2O5S — CID 80516260

IUPAC2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1CC(=O)NCC(F)(F)F
InChIInChI=1S/C10H15F3N2O5S/c11-10(12,13)6-14-8(16)4-15-1-2-21(19,20)5-7(15)3-9(17)18/h7H,1-6H2,(H,14,16)(H,17,18)
InChIKeyQHMDCONTCBQWCA-UHFFFAOYSA-N
MW332.30 g/mol
LogP-0.76
Rot. Bonds5

About 2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid

2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80516260) has the molecular formula C10H15F3N2O5S and a molecular weight of 332.30 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid
PubChem CID80516260
Molecular FormulaC10H15F3N2O5S
Molecular Weight332.30 g/mol
Exact Mass332.07
IUPAC Name2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1CC(=O)NCC(F)(F)F
InChIInChI=1S/C10H15F3N2O5S/c11-10(12,13)6-14-8(16)4-15-1-2-21(19,20)5-7(15)3-9(17)18/h7H,1-6H2,(H,14,16)(H,17,18)
InChIKeyQHMDCONTCBQWCA-UHFFFAOYSA-N
XLogP-0.76
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-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-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid (CID 80516260) is 2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is QHMDCONTCBQWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O5S/c11-10(12,13)6-14-8(16)4-15-1-2-21(19,20)5-7(15)3-9(17)18/h7H,1-6H2,(H,14,16)(H,17,18).
What are the key properties of 2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 332.30 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80516260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).