(3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one

C23H17NO5S — CID 6960750

IUPAC(3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one
SMILESO=C(CN1[C@@H](C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C23H17NO5S/c25-19(16-9-3-1-4-10-16)15-24-21(22(26)17-11-5-2-6-12-17)23(27)18-13-7-8-14-20(18)30(24,28)29/h1-14,21H,15H2/t21-/m0/s1
InChIKeyXESOTFBINGKGRL-NRFANRHFSA-N
MW419.46 g/mol
LogP3.01
Rot. Bonds5

About (3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one

(3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one (PubChem CID 6960750) has the molecular formula C23H17NO5S and a molecular weight of 419.46 g/mol. Its IUPAC name is (3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name(3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one
PubChem CID6960750
Molecular FormulaC23H17NO5S
Molecular Weight419.46 g/mol
Exact Mass419.08
IUPAC Name(3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one
SMILESO=C(CN1[C@@H](C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C23H17NO5S/c25-19(16-9-3-1-4-10-16)15-24-21(22(26)17-11-5-2-6-12-17)23(27)18-13-7-8-14-20(18)30(24,28)29/h1-14,21H,15H2/t21-/m0/s1
InChIKeyXESOTFBINGKGRL-NRFANRHFSA-N
XLogP3.01
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of (3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one (CID 6960750) is (3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for (3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for (3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one is O=C(CN1[C@@H](C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O)c1ccccc1.
What is the InChIKey of (3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is XESOTFBINGKGRL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H17NO5S/c25-19(16-9-3-1-4-10-16)15-24-21(22(26)17-11-5-2-6-12-17)23(27)18-13-7-8-14-20(18)30(24,28)29/h1-14,21H,15H2/t21-/m0/s1.
What are the key properties of (3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one?
(3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 419.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzoyl-1,1-dioxo-2-phenacyl-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 6960750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).