(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate

C20H16ClNO5S — CID 23612030

IUPAC(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate
SMILESC=CCN1C(C(C)=O)=C(OC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H16ClNO5S/c1-3-12-22-18(13(2)23)19(15-9-5-7-11-17(15)28(22,25)26)27-20(24)14-8-4-6-10-16(14)21/h3-11H,1,12H2,2H3
InChIKeySNNMZWOYDAZGPG-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.64
Rot. Bonds5

About (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate

(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate (PubChem CID 23612030) has the molecular formula C20H16ClNO5S and a molecular weight of 417.87 g/mol. Its IUPAC name is (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate.

Molecular Properties

Compound Name(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate
PubChem CID23612030
Molecular FormulaC20H16ClNO5S
Molecular Weight417.87 g/mol
Exact Mass417.04
IUPAC Name(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate
SMILESC=CCN1C(C(C)=O)=C(OC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H16ClNO5S/c1-3-12-22-18(13(2)23)19(15-9-5-7-11-17(15)28(22,25)26)27-20(24)14-8-4-6-10-16(14)21/h3-11H,1,12H2,2H3
InChIKeySNNMZWOYDAZGPG-UHFFFAOYSA-N
XLogP3.64
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-chlorobenzoate
CID 23612026
(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate
CID 2947692
(3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate
CID 23611990
methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612158
(3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one
CID 17038691
methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612155
1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid
CID 70451061
5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814656
(3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate
CID 23612045
methyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate
CID 89372936
N-(2,6-dimethylphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814618
1-(3-chloro-2-prop-2-enoxyphenyl)ethanone
CID 82078008

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate?
The IUPAC name of (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate (CID 23612030) is (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate.
What is the SMILES notation for (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate?
The canonical SMILES for (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate is C=CCN1C(C(C)=O)=C(OC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O.
What is the InChIKey of (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate?
The InChIKey is SNNMZWOYDAZGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5S/c1-3-12-22-18(13(2)23)19(15-9-5-7-11-17(15)28(22,25)26)27-20(24)14-8-4-6-10-16(14)21/h3-11H,1,12H2,2H3.
What are the key properties of (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate?
(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate has a molecular weight of 417.87 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate is sourced from PubChem (CID 23612030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).