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

C17H16N2O4S2 — CID 7423097

IUPAC(2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCSc1ccccc1NC(=O)[C@@H](C)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H16N2O4S2/c1-11(16(20)18-13-8-4-5-9-14(13)24-2)19-17(21)12-7-3-6-10-15(12)25(19,22)23/h3-11H,1-2H3,(H,18,20)/t11-/m1/s1
InChIKeyCGUILSITOPEEGB-LLVKDONJSA-N
MW376.46 g/mol
LogP2.58
Rot. Bonds4

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

(2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 7423097) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID7423097
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Name(2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCSc1ccccc1NC(=O)[C@@H](C)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H16N2O4S2/c1-11(16(20)18-13-8-4-5-9-14(13)24-2)19-17(21)12-7-3-6-10-15(12)25(19,22)23/h3-11H,1-2H3,(H,18,20)/t11-/m1/s1
InChIKeyCGUILSITOPEEGB-LLVKDONJSA-N
XLogP2.58
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803844
N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803812
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
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of (2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 7423097) is (2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for (2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is CSc1ccccc1NC(=O)[C@@H](C)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is CGUILSITOPEEGB-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c1-11(16(20)18-13-8-4-5-9-14(13)24-2)19-17(21)12-7-3-6-10-15(12)25(19,22)23/h3-11H,1-2H3,(H,18,20)/t11-/m1/s1.
What are the key properties of (2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
(2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 376.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 7423097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).