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

C18H13F5N2O3S — CID 2912698

IUPACN-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H13F5N2O3S/c19-17(20)28-11-4-2-10(3-5-11)24-15(26)8-14-16(27)25-12-7-9(18(21,22)23)1-6-13(12)29-14/h1-7,14,17H,8H2,(H,24,26)(H,25,27)
InChIKeyYXNKDADZDLUXLQ-UHFFFAOYSA-N
MW432.37 g/mol
LogP4.75
Rot. Bonds5

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

N-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 2912698) has the molecular formula C18H13F5N2O3S and a molecular weight of 432.37 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID2912698
Molecular FormulaC18H13F5N2O3S
Molecular Weight432.37 g/mol
Exact Mass432.06
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H13F5N2O3S/c19-17(20)28-11-4-2-10(3-5-11)24-15(26)8-14-16(27)25-12-7-9(18(21,22)23)1-6-13(12)29-14/h1-7,14,17H,8H2,(H,24,26)(H,25,27)
InChIKeyYXNKDADZDLUXLQ-UHFFFAOYSA-N
XLogP4.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]phenyl] acetate
CID 1073064
N-(4-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1183530
N-(4-acetylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1193301
N-(4-ethylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2972384
N-(3,5-dichlorophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1305748
N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1163948
N-(4-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 7116072
N-[4-(diethylamino)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46410256
N-(2,4-dimethoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2945465
3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid
CID 1083708
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1069348

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 2912698) is N-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is O=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is YXNKDADZDLUXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N2O3S/c19-17(20)28-11-4-2-10(3-5-11)24-15(26)8-14-16(27)25-12-7-9(18(21,22)23)1-6-13(12)29-14/h1-7,14,17H,8H2,(H,24,26)(H,25,27).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
N-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 432.37 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 2912698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).