(2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile

C10H6N2OS — CID 2396387

IUPAC(2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile
SMILESN#C/C=C1/NC(=O)c2ccccc2S1
InChIInChI=1S/C10H6N2OS/c11-6-5-9-12-10(13)7-3-1-2-4-8(7)14-9/h1-5H,(H,12,13)/b9-5-
InChIKeyYSMUIMWYNWGLNF-UITAMQMPSA-N
MW202.24 g/mol
LogP1.89
Rot. Bonds

About (2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile

(2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile (PubChem CID 2396387) has the molecular formula C10H6N2OS and a molecular weight of 202.24 g/mol. Its IUPAC name is (2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile
PubChem CID2396387
Molecular FormulaC10H6N2OS
Molecular Weight202.24 g/mol
Exact Mass202.02
IUPAC Name(2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile
SMILESN#C/C=C1/NC(=O)c2ccccc2S1
InChIInChI=1S/C10H6N2OS/c11-6-5-9-12-10(13)7-3-1-2-4-8(7)14-9/h1-5H,(H,12,13)/b9-5-
InChIKeyYSMUIMWYNWGLNF-UITAMQMPSA-N
XLogP1.89
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile?
The IUPAC name of (2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile (CID 2396387) is (2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile?
The canonical SMILES for (2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile is N#C/C=C1/NC(=O)c2ccccc2S1.
What is the InChIKey of (2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile?
The InChIKey is YSMUIMWYNWGLNF-UITAMQMPSA-N. The full InChI is InChI=1S/C10H6N2OS/c11-6-5-9-12-10(13)7-3-1-2-4-8(7)14-9/h1-5H,(H,12,13)/b9-5-.
What are the key properties of (2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile?
(2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile has a molecular weight of 202.24 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4-oxo-1,3-benzothiazin-2-ylidene)acetonitrile is sourced from PubChem (CID 2396387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).