2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate

C18H17FN2O5S — CID 135466635

IUPAC2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate
SMILESO=C(OCCOCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O5S/c19-14-7-5-13(6-8-14)18(22)26-12-11-25-10-9-20-17-15-3-1-2-4-16(15)27(23,24)21-17/h1-8H,9-12H2,(H,20,21)
InChIKeyHLDWJMHDDFNCNH-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.74
Rot. Bonds7

About 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate

2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate (PubChem CID 135466635) has the molecular formula C18H17FN2O5S and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate
PubChem CID135466635
Molecular FormulaC18H17FN2O5S
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC Name2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate
SMILESO=C(OCCOCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O5S/c19-14-7-5-13(6-8-14)18(22)26-12-11-25-10-9-20-17-15-3-1-2-4-16(15)27(23,24)21-17/h1-8H,9-12H2,(H,20,21)
InChIKeyHLDWJMHDDFNCNH-UHFFFAOYSA-N
XLogP1.74
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate 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 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate?
The IUPAC name of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate (CID 135466635) is 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate?
The canonical SMILES for 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate is O=C(OCCOCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate?
The InChIKey is HLDWJMHDDFNCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5S/c19-14-7-5-13(6-8-14)18(22)26-12-11-25-10-9-20-17-15-3-1-2-4-16(15)27(23,24)21-17/h1-8H,9-12H2,(H,20,21).
What are the key properties of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate?
2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate has a molecular weight of 392.41 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 4-fluorobenzoate is sourced from PubChem (CID 135466635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).