2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide

C12H12F3N3O3S — CID 51219369

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(=O)NCC(F)(F)F)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H12F3N3O3S/c1-18(6-10(19)16-7-12(13,14)15)11-8-4-2-3-5-9(8)22(20,21)17-11/h2-5H,6-7H2,1H3,(H,16,19)
InChIKeyOFMWPPKVCQMAHX-UHFFFAOYSA-N
MW335.31 g/mol
LogP0.75
Rot. Bonds3

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 51219369) has the molecular formula C12H12F3N3O3S and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID51219369
Molecular FormulaC12H12F3N3O3S
Molecular Weight335.31 g/mol
Exact Mass335.06
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(=O)NCC(F)(F)F)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H12F3N3O3S/c1-18(6-10(19)16-7-12(13,14)15)11-8-4-2-3-5-9(8)22(20,21)17-11/h2-5H,6-7H2,1H3,(H,16,19)
InChIKeyOFMWPPKVCQMAHX-UHFFFAOYSA-N
XLogP0.75
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide (CID 51219369) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide is CN(CC(=O)NCC(F)(F)F)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is OFMWPPKVCQMAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3S/c1-18(6-10(19)16-7-12(13,14)15)11-8-4-2-3-5-9(8)22(20,21)17-11/h2-5H,6-7H2,1H3,(H,16,19).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 335.31 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 51219369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).