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

C12H13N3O5S — CID 42901133

IUPACN-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCNC(=O)NC(=O)C(C)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H13N3O5S/c1-7(10(16)14-12(18)13-2)15-11(17)8-5-3-4-6-9(8)21(15,19)20/h3-7H,1-2H3,(H2,13,14,16,18)
InChIKeyFKOWJFWNWNORTH-UHFFFAOYSA-N
MW311.32 g/mol
LogP-0.32
Rot. Bonds2

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

N-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 42901133) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is N-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID42901133
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC NameN-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCNC(=O)NC(=O)C(C)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H13N3O5S/c1-7(10(16)14-12(18)13-2)15-11(17)8-5-3-4-6-9(8)21(15,19)20/h3-7H,1-2H3,(H2,13,14,16,18)
InChIKeyFKOWJFWNWNORTH-UHFFFAOYSA-N
XLogP-0.32
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803796
(2R)-N-(4-bromophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423075
(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-(3-acetamidophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7600911
1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one
CID 70579796
(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-(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
(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-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 42901133) is N-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is CNC(=O)NC(=O)C(C)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is FKOWJFWNWNORTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-7(10(16)14-12(18)13-2)15-11(17)8-5-3-4-6-9(8)21(15,19)20/h3-7H,1-2H3,(H2,13,14,16,18).
What are the key properties of N-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 311.32 g/mol, XLogP of -0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 42901133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).