phenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

C17H14N2O5S — CID 135454501

IUPACphenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1
InChIInChI=1S/C17H14N2O5S/c20-14(12-6-2-1-3-7-12)11-24-16(21)10-18-17-13-8-4-5-9-15(13)25(22,23)19-17/h1-9H,10-11H2,(H,18,19)
InChIKeyVYNVUYVEYITUQI-UHFFFAOYSA-N
MW358.38 g/mol
LogP1.15
Rot. Bonds5

About phenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

phenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (PubChem CID 135454501) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is phenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

Molecular Properties

Compound Namephenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
PubChem CID135454501
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Namephenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1
InChIInChI=1S/C17H14N2O5S/c20-14(12-6-2-1-3-7-12)11-24-16(21)10-18-17-13-8-4-5-9-15(13)25(22,23)19-17/h1-9H,10-11H2,(H,18,19)
InChIKeyVYNVUYVEYITUQI-UHFFFAOYSA-N
XLogP1.15
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze phenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The IUPAC name of phenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (CID 135454501) is phenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.
What is the SMILES notation for phenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The canonical SMILES for phenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is O=C(C/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The InChIKey is VYNVUYVEYITUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c20-14(12-6-2-1-3-7-12)11-24-16(21)10-18-17-13-8-4-5-9-15(13)25(22,23)19-17/h1-9H,10-11H2,(H,18,19).
What are the key properties of phenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
phenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate has a molecular weight of 358.38 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is sourced from PubChem (CID 135454501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).