N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

C18H14ClF3N2O3S — CID 2938084

IUPACN-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESO=C(CC1Sc2ccccc2NC1=O)Nc1ccc(OC(F)(F)C(F)Cl)cc1
InChIInChI=1S/C18H14ClF3N2O3S/c19-17(20)18(21,22)27-11-7-5-10(6-8-11)23-15(25)9-14-16(26)24-12-3-1-2-4-13(12)28-14/h1-8,14,17H,9H2,(H,23,25)(H,24,26)
InChIKeyJIIJMORKEAUDPT-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.63
Rot. Bonds6

About N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (PubChem CID 2938084) has the molecular formula C18H14ClF3N2O3S and a molecular weight of 430.84 g/mol. Its IUPAC name is N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
PubChem CID2938084
Molecular FormulaC18H14ClF3N2O3S
Molecular Weight430.84 g/mol
Exact Mass430.04
IUPAC NameN-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESO=C(CC1Sc2ccccc2NC1=O)Nc1ccc(OC(F)(F)C(F)Cl)cc1
InChIInChI=1S/C18H14ClF3N2O3S/c19-17(20)18(21,22)27-11-7-5-10(6-8-11)23-15(25)9-14-16(26)24-12-3-1-2-4-13(12)28-14/h1-8,14,17H,9H2,(H,23,25)(H,24,26)
InChIKeyJIIJMORKEAUDPT-UHFFFAOYSA-N
XLogP4.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7455818
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1069348
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2960294
2-[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-[(2S)-2-chloro-1,1,2-trifluoroethoxy]phenyl]acetamide
CID 6554686
N-(3,5-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2936875
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2852355
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-sulfamoylphenyl)acetamide
CID 2242401
N-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2912698
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
N-(3-chloro-4-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4116869
N-ethyl-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzamide
CID 55867373
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55439430

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The IUPAC name of N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (CID 2938084) is N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.
What is the SMILES notation for N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The canonical SMILES for N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is O=C(CC1Sc2ccccc2NC1=O)Nc1ccc(OC(F)(F)C(F)Cl)cc1.
What is the InChIKey of N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The InChIKey is JIIJMORKEAUDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O3S/c19-17(20)18(21,22)27-11-7-5-10(6-8-11)23-15(25)9-14-16(26)24-12-3-1-2-4-13(12)28-14/h1-8,14,17H,9H2,(H,23,25)(H,24,26).
What are the key properties of N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide has a molecular weight of 430.84 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 2938084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).