2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile

C9H8N2OS — CID 62078246

IUPAC2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile
SMILESN#CCc1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C9H8N2OS/c10-5-4-8-11-6-2-1-3-7(12)9(6)13-8/h1-4H2
InChIKeyZINGCGDEYIUVLC-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.73
Rot. Bonds1

About 2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile

2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile (PubChem CID 62078246) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile
PubChem CID62078246
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile
SMILESN#CCc1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C9H8N2OS/c10-5-4-8-11-6-2-1-3-7(12)9(6)13-8/h1-4H2
InChIKeyZINGCGDEYIUVLC-UHFFFAOYSA-N
XLogP1.73
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile?
The IUPAC name of 2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile (CID 62078246) is 2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile?
The canonical SMILES for 2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile is N#CCc1nc2c(s1)C(=O)CCC2.
What is the InChIKey of 2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile?
The InChIKey is ZINGCGDEYIUVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c10-5-4-8-11-6-2-1-3-7(12)9(6)13-8/h1-4H2.
What are the key properties of 2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile?
2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile has a molecular weight of 192.24 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile is sourced from PubChem (CID 62078246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).