(2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one

C14H14N2O2S — CID 6110404

IUPAC(2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\C(=O)N1CCCC1
InChIInChI=1S/C14H14N2O2S/c17-13(16-7-3-4-8-16)9-12-14(18)15-10-5-1-2-6-11(10)19-12/h1-2,5-6,9H,3-4,7-8H2,(H,15,18)/b12-9-
InChIKeyOYARWQLRRIGPMG-XFXZXTDPSA-N
MW274.34 g/mol
LogP2.24
Rot. Bonds1

About (2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one

(2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one (PubChem CID 6110404) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is (2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one
PubChem CID6110404
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name(2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\C(=O)N1CCCC1
InChIInChI=1S/C14H14N2O2S/c17-13(16-7-3-4-8-16)9-12-14(18)15-10-5-1-2-6-11(10)19-12/h1-2,5-6,9H,3-4,7-8H2,(H,15,18)/b12-9-
InChIKeyOYARWQLRRIGPMG-XFXZXTDPSA-N
XLogP2.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one (CID 6110404) is (2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2S/C1=C\C(=O)N1CCCC1.
What is the InChIKey of (2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one?
The InChIKey is OYARWQLRRIGPMG-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H14N2O2S/c17-13(16-7-3-4-8-16)9-12-14(18)15-10-5-1-2-6-11(10)19-12/h1-2,5-6,9H,3-4,7-8H2,(H,15,18)/b12-9-.
What are the key properties of (2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one?
(2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one has a molecular weight of 274.34 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 6110404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).