(3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

C19H20N2O4S — CID 6601982

IUPAC(3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN(C)CCN1[C@H](C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H20N2O4S/c1-20(2)12-13-21-17(18(22)14-8-4-3-5-9-14)19(23)15-10-6-7-11-16(15)26(21,24)25/h3-11,17H,12-13H2,1-2H3/t17-/m1/s1
InChIKeyYJSVTIIXOMNRKE-QGZVFWFLSA-N
MW372.45 g/mol
LogP1.69
Rot. Bonds5

About (3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

(3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (PubChem CID 6601982) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name(3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
PubChem CID6601982
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN(C)CCN1[C@H](C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H20N2O4S/c1-20(2)12-13-21-17(18(22)14-8-4-3-5-9-14)19(23)15-10-6-7-11-16(15)26(21,24)25/h3-11,17H,12-13H2,1-2H3/t17-/m1/s1
InChIKeyYJSVTIIXOMNRKE-QGZVFWFLSA-N
XLogP1.69
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.69
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 (3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of (3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (CID 6601982) is (3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for (3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for (3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is CN(C)CCN1[C@H](C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is YJSVTIIXOMNRKE-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-20(2)12-13-21-17(18(22)14-8-4-3-5-9-14)19(23)15-10-6-7-11-16(15)26(21,24)25/h3-11,17H,12-13H2,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
(3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 372.45 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzoyl-2-[2-(dimethylamino)ethyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 6601982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).