(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate

C26H21NO6S — CID 1292883

IUPAC(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate
SMILESC=CCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C26H21NO6S/c1-2-17-27-24(25(29)19-11-5-3-6-12-19)26(21-15-9-10-16-22(21)34(27,30)31)33-23(28)18-32-20-13-7-4-8-14-20/h2-16H,1,17-18H2
InChIKeyFUFWJXZDRQRPPG-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.05
Rot. Bonds8

About (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate

(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate (PubChem CID 1292883) has the molecular formula C26H21NO6S and a molecular weight of 475.52 g/mol. Its IUPAC name is (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate.

Molecular Properties

Compound Name(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate
PubChem CID1292883
Molecular FormulaC26H21NO6S
Molecular Weight475.52 g/mol
Exact Mass475.11
IUPAC Name(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate
SMILESC=CCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C26H21NO6S/c1-2-17-27-24(25(29)19-11-5-3-6-12-19)26(21-15-9-10-16-22(21)34(27,30)31)33-23(28)18-32-20-13-7-4-8-14-20/h2-16H,1,17-18H2
InChIKeyFUFWJXZDRQRPPG-UHFFFAOYSA-N
XLogP4.05
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate?
The IUPAC name of (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate (CID 1292883) is (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate.
What is the SMILES notation for (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate?
The canonical SMILES for (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate is C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccccc2)c2ccccc2S1(=O)=O.
What is the InChIKey of (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate?
The InChIKey is FUFWJXZDRQRPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6S/c1-2-17-27-24(25(29)19-11-5-3-6-12-19)26(21-15-9-10-16-22(21)34(27,30)31)33-23(28)18-32-20-13-7-4-8-14-20/h2-16H,1,17-18H2.
What are the key properties of (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate?
(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate has a molecular weight of 475.52 g/mol, XLogP of 4.05, 8 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-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-phenoxyacetate is sourced from PubChem (CID 1292883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).