2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid

C10H8N2O4S — CID 173254358

IUPAC2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid
SMILESO=C(O)C(=C1CSc2ccccc2N1)[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4S/c13-10(14)9(12(15)16)7-5-17-8-4-2-1-3-6(8)11-7/h1-4,11H,5H2,(H,13,14)
InChIKeyKJQSXAUVSZNLCX-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.78
Rot. Bonds2

About 2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid

2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid (PubChem CID 173254358) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid.

Molecular Properties

Compound Name2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid
PubChem CID173254358
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid
SMILESO=C(O)C(=C1CSc2ccccc2N1)[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4S/c13-10(14)9(12(15)16)7-5-17-8-4-2-1-3-6(8)11-7/h1-4,11H,5H2,(H,13,14)
InChIKeyKJQSXAUVSZNLCX-UHFFFAOYSA-N
XLogP1.78
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid?
The IUPAC name of 2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid (CID 173254358) is 2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid.
What is the SMILES notation for 2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid?
The canonical SMILES for 2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid is O=C(O)C(=C1CSc2ccccc2N1)[N+](=O)[O-].
What is the InChIKey of 2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid?
The InChIKey is KJQSXAUVSZNLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c13-10(14)9(12(15)16)7-5-17-8-4-2-1-3-6(8)11-7/h1-4,11H,5H2,(H,13,14).
What are the key properties of 2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid?
2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid has a molecular weight of 252.25 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-1,4-benzothiazin-3-ylidene)-2-nitroacetic acid is sourced from PubChem (CID 173254358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).