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

C27H21NO7S — CID 2947692

IUPAC(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate
SMILESC=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2OC(C)=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C27H21NO7S/c1-3-17-28-24(25(30)19-11-5-4-6-12-19)26(21-14-8-10-16-23(21)36(28,32)33)35-27(31)20-13-7-9-15-22(20)34-18(2)29/h3-16H,1,17H2,2H3
InChIKeyPEJWRTPEFXEGPY-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.21
Rot. Bonds7

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

(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate (PubChem CID 2947692) has the molecular formula C27H21NO7S and a molecular weight of 503.53 g/mol. Its IUPAC name is (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate.

Molecular Properties

Compound Name(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate
PubChem CID2947692
Molecular FormulaC27H21NO7S
Molecular Weight503.53 g/mol
Exact Mass503.10
IUPAC Name(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate
SMILESC=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2OC(C)=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C27H21NO7S/c1-3-17-28-24(25(30)19-11-5-4-6-12-19)26(21-14-8-10-16-23(21)36(28,32)33)35-27(31)20-13-7-9-15-22(20)34-18(2)29/h3-16H,1,17H2,2H3
InChIKeyPEJWRTPEFXEGPY-UHFFFAOYSA-N
XLogP4.21
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyl-2-ethyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl (4-methoxyphenoxy)acetate
CID 16013395
3-benzoyl-2-ethyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl (4-methylphenoxy)acetate
CID 16013414
3-benzoyl-1,1-dioxido-2-pentyl-2H-1,2-benzothiazin-4-yl propionate
CID 16014428
2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl phenoxyacetate
CID 1292883
3-benzoyl-2-methyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl (4-methylphenoxy)acetate
CID 1973179
3-Benzoyl-2-ethyl-1,1-dioxido-2H-1,2-benzothiazin-4-YL valerate
CID 16014131
3-benzoyl-2-butyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl acetate
CID 16014430
3-benzoyl-2-butyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl propionate
CID 16014432
3-benzoyl-2-ethyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 2-methoxybenzoate
CID 1307194
3-benzoyl-2-ethyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-methoxybenzoate
CID 16013396
3-benzoyl-2-ethyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl phenoxyacetate
CID 16013416
3-benzoyl-1,1-dioxido-2-propyl-2H-1,2-benzothiazin-4-yl phenoxyacetate
CID 16013418

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate?
The IUPAC name of (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate (CID 2947692) is (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate.
What is the SMILES notation for (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate?
The canonical SMILES for (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate is C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2OC(C)=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate?
The InChIKey is PEJWRTPEFXEGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO7S/c1-3-17-28-24(25(30)19-11-5-4-6-12-19)26(21-14-8-10-16-23(21)36(28,32)33)35-27(31)20-13-7-9-15-22(20)34-18(2)29/h3-16H,1,17H2,2H3.
What are the key properties of (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate?
(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate has a molecular weight of 503.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-acetyloxybenzoate is sourced from PubChem (CID 2947692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).