3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one

C21H20N2O5S2 — CID 57377707

IUPAC3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one
SMILESO=C(c1ccccc1)C1C(=O)c2ccccc2S(=O)(=O)N1CC(=O)N1CCSCC1
InChIInChI=1S/C21H20N2O5S2/c24-18(22-10-12-29-13-11-22)14-23-19(20(25)15-6-2-1-3-7-15)21(26)16-8-4-5-9-17(16)30(23,27)28/h1-9,19H,10-14H2
InChIKeyVNDBKZVCDVXMNI-UHFFFAOYSA-N
MW444.53 g/mol
LogP1.70
Rot. Bonds4

About 3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one

3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one (PubChem CID 57377707) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one
PubChem CID57377707
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one
SMILESO=C(c1ccccc1)C1C(=O)c2ccccc2S(=O)(=O)N1CC(=O)N1CCSCC1
InChIInChI=1S/C21H20N2O5S2/c24-18(22-10-12-29-13-11-22)14-23-19(20(25)15-6-2-1-3-7-15)21(26)16-8-4-5-9-17(16)30(23,27)28/h1-9,19H,10-14H2
InChIKeyVNDBKZVCDVXMNI-UHFFFAOYSA-N
XLogP1.70
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of 3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one (CID 57377707) is 3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one is O=C(c1ccccc1)C1C(=O)c2ccccc2S(=O)(=O)N1CC(=O)N1CCSCC1.
What is the InChIKey of 3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is VNDBKZVCDVXMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c24-18(22-10-12-29-13-11-22)14-23-19(20(25)15-6-2-1-3-7-15)21(26)16-8-4-5-9-17(16)30(23,27)28/h1-9,19H,10-14H2.
What are the key properties of 3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one?
3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 444.53 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 57377707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).