N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C16H11F3N2O4S — CID 16803844

IUPACN-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc(F)c(F)c1F)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H11F3N2O4S/c1-8(15(22)20-11-7-6-10(17)13(18)14(11)19)21-16(23)9-4-2-3-5-12(9)26(21,24)25/h2-8H,1H3,(H,20,22)
InChIKeyQGGKRVBHUPVGCO-UHFFFAOYSA-N
MW384.34 g/mol
LogP2.28
Rot. Bonds3

About N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 16803844) has the molecular formula C16H11F3N2O4S and a molecular weight of 384.34 g/mol. Its IUPAC name is N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID16803844
Molecular FormulaC16H11F3N2O4S
Molecular Weight384.34 g/mol
Exact Mass384.04
IUPAC NameN-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc(F)c(F)c1F)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H11F3N2O4S/c1-8(15(22)20-11-7-6-10(17)13(18)14(11)19)21-16(23)9-4-2-3-5-12(9)26(21,24)25/h2-8H,1H3,(H,20,22)
InChIKeyQGGKRVBHUPVGCO-UHFFFAOYSA-N
XLogP2.28
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423097
N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803796
N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803812
(2S)-N-(2,4,6-trimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423161
(2S)-N-(3-acetamidophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7600911
(2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423165
4-[[(2R)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]benzamide
CID 7423194
N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803823
N-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 42901133
(2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 92612554
1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one
CID 70579796
(2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423180

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 16803844) is N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is CC(C(=O)Nc1ccc(F)c(F)c1F)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is QGGKRVBHUPVGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4S/c1-8(15(22)20-11-7-6-10(17)13(18)14(11)19)21-16(23)9-4-2-3-5-12(9)26(21,24)25/h2-8H,1H3,(H,20,22).
What are the key properties of N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 384.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16803844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).