N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

C16H17F3N2O4S2 — CID 42927124

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCN(C(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H17F3N2O4S2/c1-21(10-4-5-27(24,25)8-10)14(22)7-13-15(23)20-11-6-9(16(17,18)19)2-3-12(11)26-13/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,20,23)
InChIKeyZFFSJOLVAXABQR-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.15
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 42927124) has the molecular formula C16H17F3N2O4S2 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID42927124
Molecular FormulaC16H17F3N2O4S2
Molecular Weight422.45 g/mol
Exact Mass422.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCN(C(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H17F3N2O4S2/c1-21(10-4-5-27(24,25)8-10)14(22)7-13-15(23)20-11-6-9(16(17,18)19)2-3-12(11)26-13/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,20,23)
InChIKeyZFFSJOLVAXABQR-UHFFFAOYSA-N
XLogP2.15
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 26646962
[(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 95613550
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4974390
2-[2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 154836960
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46667308
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 42895174
N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1163948
2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 51507440
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
CID 41022573
N-(4-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
N-[4-(diethylamino)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46410256
N-(4-acetylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1193301

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 42927124) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is CN(C(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is ZFFSJOLVAXABQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4S2/c1-21(10-4-5-27(24,25)8-10)14(22)7-13-15(23)20-11-6-9(16(17,18)19)2-3-12(11)26-13/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,20,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 422.45 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 42927124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).