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

C16H13NO4S — CID 7012692

IUPAC(3S)-3-benzoyl-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN1[C@@H](C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H13NO4S/c1-17-14(15(18)11-7-3-2-4-8-11)16(19)12-9-5-6-10-13(12)22(17,20)21/h2-10,14H,1H3/t14-/m0/s1
InChIKeySHJNTALEHLXSHX-AWEZNQCLSA-N
MW315.35 g/mol
LogP1.75
Rot. Bonds2

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

(3S)-3-benzoyl-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (PubChem CID 7012692) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is (3S)-3-benzoyl-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name(3S)-3-benzoyl-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
PubChem CID7012692
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name(3S)-3-benzoyl-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN1[C@@H](C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H13NO4S/c1-17-14(15(18)11-7-3-2-4-8-11)16(19)12-9-5-6-10-13(12)22(17,20)21/h2-10,14H,1H3/t14-/m0/s1
InChIKeySHJNTALEHLXSHX-AWEZNQCLSA-N
XLogP1.75
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of (3S)-3-benzoyl-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (CID 7012692) is (3S)-3-benzoyl-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for (3S)-3-benzoyl-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for (3S)-3-benzoyl-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is CN1[C@@H](C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (3S)-3-benzoyl-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is SHJNTALEHLXSHX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-17-14(15(18)11-7-3-2-4-8-11)16(19)12-9-5-6-10-13(12)22(17,20)21/h2-10,14H,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-benzoyl-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
(3S)-3-benzoyl-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 315.35 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzoyl-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 7012692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).