1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone

C14H14F3NO2S — CID 71682478

IUPAC1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone
SMILESCC(=O)c1ccc2c(c1)N(C(=O)C(F)(F)F)CC(C)(C)S2
InChIInChI=1S/C14H14F3NO2S/c1-8(19)9-4-5-11-10(6-9)18(7-13(2,3)21-11)12(20)14(15,16)17/h4-6H,7H2,1-3H3
InChIKeySOMSELRZIGYBAC-UHFFFAOYSA-N
MW317.33 g/mol
LogP3.67
Rot. Bonds1

About 1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone

1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone (PubChem CID 71682478) has the molecular formula C14H14F3NO2S and a molecular weight of 317.33 g/mol. Its IUPAC name is 1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone
PubChem CID71682478
Molecular FormulaC14H14F3NO2S
Molecular Weight317.33 g/mol
Exact Mass317.07
IUPAC Name1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone
SMILESCC(=O)c1ccc2c(c1)N(C(=O)C(F)(F)F)CC(C)(C)S2
InChIInChI=1S/C14H14F3NO2S/c1-8(19)9-4-5-11-10(6-9)18(7-13(2,3)21-11)12(20)14(15,16)17/h4-6H,7H2,1-3H3
InChIKeySOMSELRZIGYBAC-UHFFFAOYSA-N
XLogP3.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)ethanone
CID 135066750
6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one
CID 84614921
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 84614916
methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate
CID 14776665
1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone
CID 11404140
1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone
CID 19935487
1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone
CID 165012746
1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 60759910
6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one
CID 82097058
1-(7-chloro-1-ethylidene-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 162540247
7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 54056410
1-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]ethanone
CID 163987983

Frequently Asked Questions

What is the IUPAC name of 1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone (CID 71682478) is 1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone is CC(=O)c1ccc2c(c1)N(C(=O)C(F)(F)F)CC(C)(C)S2.
What is the InChIKey of 1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is SOMSELRZIGYBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2S/c1-8(19)9-4-5-11-10(6-9)18(7-13(2,3)21-11)12(20)14(15,16)17/h4-6H,7H2,1-3H3.
What are the key properties of 1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone?
1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 317.33 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 71682478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).