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

C16H14N2O4S — CID 16803796

IUPACN-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H14N2O4S/c1-11(15(19)17-12-7-3-2-4-8-12)18-16(20)13-9-5-6-10-14(13)23(18,21)22/h2-11H,1H3,(H,17,19)
InChIKeyJNEXHFGKHDLYBJ-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.86
Rot. Bonds3

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

N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 16803796) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID16803796
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC NameN-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H14N2O4S/c1-11(15(19)17-12-7-3-2-4-8-12)18-16(20)13-9-5-6-10-14(13)23(18,21)22/h2-11H,1H3,(H,17,19)
InChIKeyJNEXHFGKHDLYBJ-UHFFFAOYSA-N
XLogP1.86
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2R)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]benzamide
CID 7423194
(2R)-N-(4-bromophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423075
(2S)-N-(3-acetamidophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7600911
N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803823
(2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423097
(2S)-N-(2,4,6-trimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423161
(2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423180
(2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423165
N-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 42901133
N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803812
N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803844
1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one
CID 70579796

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 16803796) is N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is CC(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is JNEXHFGKHDLYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-11(15(19)17-12-7-3-2-4-8-12)18-16(20)13-9-5-6-10-14(13)23(18,21)22/h2-11H,1H3,(H,17,19).
What are the key properties of N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 330.37 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16803796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).