2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile

C16H14N2O2S — CID 25011177

IUPAC2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile
SMILESN#CC[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C16H14N2O2S/c17-11-10-15-14-8-4-5-9-16(14)21(19,20)18(15)12-13-6-2-1-3-7-13/h1-9,15H,10,12H2/t15-/m0/s1
InChIKeyTTWDFEYMSCSGFE-HNNXBMFYSA-N
MW298.37 g/mol
LogP2.85
Rot. Bonds3

About 2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile

2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile (PubChem CID 25011177) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile
PubChem CID25011177
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile
SMILESN#CC[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C16H14N2O2S/c17-11-10-15-14-8-4-5-9-16(14)21(19,20)18(15)12-13-6-2-1-3-7-13/h1-9,15H,10,12H2/t15-/m0/s1
InChIKeyTTWDFEYMSCSGFE-HNNXBMFYSA-N
XLogP2.85
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile?
The IUPAC name of 2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile (CID 25011177) is 2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile is N#CC[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of 2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile?
The InChIKey is TTWDFEYMSCSGFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c17-11-10-15-14-8-4-5-9-16(14)21(19,20)18(15)12-13-6-2-1-3-7-13/h1-9,15H,10,12H2/t15-/m0/s1.
What are the key properties of 2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile?
2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile has a molecular weight of 298.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile is sourced from PubChem (CID 25011177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).