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

C20H16ClNO5S — CID 23612026

IUPAC(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-chlorobenzoate
SMILESC=CCN1C(C(C)=O)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H16ClNO5S/c1-3-12-22-18(13(2)23)19(16-6-4-5-7-17(16)28(22,25)26)27-20(24)14-8-10-15(21)11-9-14/h3-11H,1,12H2,2H3
InChIKeyFYIRNCIIZGPWGN-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) 4-chlorobenzoate

(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-chlorobenzoate (PubChem CID 23612026) 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) 4-chlorobenzoate.

Molecular Properties

Compound Name(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-chlorobenzoate
PubChem CID23612026
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) 4-chlorobenzoate
SMILESC=CCN1C(C(C)=O)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H16ClNO5S/c1-3-12-22-18(13(2)23)19(16-6-4-5-7-17(16)28(22,25)26)27-20(24)14-8-10-15(21)11-9-14/h3-11H,1,12H2,2H3
InChIKeyFYIRNCIIZGPWGN-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) 2-chlorobenzoate
CID 23612030
(3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate
CID 23611990
(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate
CID 2947692
methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate
CID 23612209
N-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814638
(1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate
CID 23612116
[3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate
CID 2055421
methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612155
5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814656
N-(2,6-dimethylphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814618
(3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one
CID 17038691
tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
CID 118707404

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-chlorobenzoate?
The IUPAC name of (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-chlorobenzoate (CID 23612026) is (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-chlorobenzoate.
What is the SMILES notation for (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-chlorobenzoate?
The canonical SMILES for (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-chlorobenzoate is C=CCN1C(C(C)=O)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O.
What is the InChIKey of (3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-chlorobenzoate?
The InChIKey is FYIRNCIIZGPWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5S/c1-3-12-22-18(13(2)23)19(16-6-4-5-7-17(16)28(22,25)26)27-20(24)14-8-10-15(21)11-9-14/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) 4-chlorobenzoate?
(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-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) 4-chlorobenzoate is sourced from PubChem (CID 23612026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).