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

C17H13N3O4S — CID 16803812

IUPACN-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H13N3O4S/c1-11(16(21)19-14-8-4-2-6-12(14)10-18)20-17(22)13-7-3-5-9-15(13)25(20,23)24/h2-9,11H,1H3,(H,19,21)
InChIKeyKIMFRNMKPLQJSQ-UHFFFAOYSA-N
MW355.38 g/mol
LogP1.73
Rot. Bonds3

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

N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 16803812) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID16803812
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC NameN-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H13N3O4S/c1-11(16(21)19-14-8-4-2-6-12(14)10-18)20-17(22)13-7-3-5-9-15(13)25(20,23)24/h2-9,11H,1H3,(H,19,21)
InChIKeyKIMFRNMKPLQJSQ-UHFFFAOYSA-N
XLogP1.73
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803844
4-[[(2R)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]benzamide
CID 7423194
(2S)-N-(2,4,6-trimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423161
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597444
(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-pyrazol-1-ylpropanamide
CID 43187533
1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one
CID 70579796
(2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 92612554
N-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide
CID 42912101

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 16803812) is N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is CC(C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is KIMFRNMKPLQJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-11(16(21)19-14-8-4-2-6-12(14)10-18)20-17(22)13-7-3-5-9-15(13)25(20,23)24/h2-9,11H,1H3,(H,19,21).
What are the key properties of N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 355.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16803812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).