(3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid

C8H8NO4PS — CID 174507583

IUPAC(3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid
SMILESO=C1Nc2ccccc2SC1P(=O)(O)O
InChIInChI=1S/C8H8NO4PS/c10-7-8(14(11,12)13)15-6-4-2-1-3-5(6)9-7/h1-4,8H,(H,9,10)(H2,11,12,13)
InChIKeyNSBSZQBLNCQYRX-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.23
Rot. Bonds1

About (3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid

(3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid (PubChem CID 174507583) has the molecular formula C8H8NO4PS and a molecular weight of 245.20 g/mol. Its IUPAC name is (3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid.

Molecular Properties

Compound Name(3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid
PubChem CID174507583
Molecular FormulaC8H8NO4PS
Molecular Weight245.20 g/mol
Exact Mass244.99
IUPAC Name(3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid
SMILESO=C1Nc2ccccc2SC1P(=O)(O)O
InChIInChI=1S/C8H8NO4PS/c10-7-8(14(11,12)13)15-6-4-2-1-3-5(6)9-7/h1-4,8H,(H,9,10)(H2,11,12,13)
InChIKeyNSBSZQBLNCQYRX-UHFFFAOYSA-N
XLogP1.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-methyl-4H-1,4-benzothiazin-3-one;propane
CID 143681564
(2R,3R)-3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13327107
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
2-nitro-4H-1,4-benzothiazin-3-one
CID 141103329
(2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10799894
2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate
CID 78429784
(2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one
CID 2470520
(3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10910414
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
(2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70494662
[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate
CID 676908

Frequently Asked Questions

What is the IUPAC name of (3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid?
The IUPAC name of (3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid (CID 174507583) is (3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid.
What is the SMILES notation for (3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid?
The canonical SMILES for (3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid is O=C1Nc2ccccc2SC1P(=O)(O)O.
What is the InChIKey of (3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid?
The InChIKey is NSBSZQBLNCQYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8NO4PS/c10-7-8(14(11,12)13)15-6-4-2-1-3-5(6)9-7/h1-4,8H,(H,9,10)(H2,11,12,13).
What are the key properties of (3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid?
(3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid has a molecular weight of 245.20 g/mol, XLogP of 1.23, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid is sourced from PubChem (CID 174507583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).