2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid

C16H16ClF4N3O4S — CID 166430942

IUPAC2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1nc(=O)c2cc(NC(=O)C(F)Cl)ccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClFN3O2S.C2HF3O2/c1-3-19(4-2)14-18-12(20)9-7-8(5-6-10(9)22-14)17-13(21)11(15)16;3-2(4,5)1(6)7/h5-7,11H,3-4H2,1-2H3,(H,17,21);(H,6,7)
InChIKeyDMXCBFYJXLIJKU-UHFFFAOYSA-N
MW457.83 g/mol
LogP3.61
Rot. Bonds5

About 2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid

2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid (PubChem CID 166430942) has the molecular formula C16H16ClF4N3O4S and a molecular weight of 457.83 g/mol. Its IUPAC name is 2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid
PubChem CID166430942
Molecular FormulaC16H16ClF4N3O4S
Molecular Weight457.83 g/mol
Exact Mass457.05
IUPAC Name2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1nc(=O)c2cc(NC(=O)C(F)Cl)ccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClFN3O2S.C2HF3O2/c1-3-19(4-2)14-18-12(20)9-7-8(5-6-10(9)22-14)17-13(21)11(15)16;3-2(4,5)1(6)7/h5-7,11H,3-4H2,1-2H3,(H,17,21);(H,6,7)
InChIKeyDMXCBFYJXLIJKU-UHFFFAOYSA-N
XLogP3.61
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.83
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic 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-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid (CID 166430942) is 2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid is CCN(CC)c1nc(=O)c2cc(NC(=O)C(F)Cl)ccc2s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is DMXCBFYJXLIJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2S.C2HF3O2/c1-3-19(4-2)14-18-12(20)9-7-8(5-6-10(9)22-14)17-13(21)11(15)16;3-2(4,5)1(6)7/h5-7,11H,3-4H2,1-2H3,(H,17,21);(H,6,7).
What are the key properties of 2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 457.83 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(diethylamino)-4-oxo-1,3-benzothiazin-6-yl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166430942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).