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

C21H21F3N2O3S — CID 2913845

IUPACN-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCCCCOc1ccccc1NC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C21H21F3N2O3S/c1-2-3-10-29-16-7-5-4-6-14(16)25-19(27)12-18-20(28)26-15-11-13(21(22,23)24)8-9-17(15)30-18/h4-9,11,18H,2-3,10,12H2,1H3,(H,25,27)(H,26,28)
InChIKeyMETUHVZBHMZGJE-UHFFFAOYSA-N
MW438.47 g/mol
LogP5.33
Rot. Bonds7

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

N-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 2913845) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID2913845
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC NameN-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCCCCOc1ccccc1NC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C21H21F3N2O3S/c1-2-3-10-29-16-7-5-4-6-14(16)25-19(27)12-18-20(28)26-15-11-13(21(22,23)24)8-9-17(15)30-18/h4-9,11,18H,2-3,10,12H2,1H3,(H,25,27)(H,26,28)
InChIKeyMETUHVZBHMZGJE-UHFFFAOYSA-N
XLogP5.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 2913845) is N-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is CCCCOc1ccccc1NC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of N-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is METUHVZBHMZGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-2-3-10-29-16-7-5-4-6-14(16)25-19(27)12-18-20(28)26-15-11-13(21(22,23)24)8-9-17(15)30-18/h4-9,11,18H,2-3,10,12H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
N-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 438.47 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 2913845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).