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

C16H13FN2O4S — CID 135456869

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-fluorobenzoate
SMILESO=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O4S/c17-12-7-5-11(6-8-12)16(20)23-10-9-18-15-13-3-1-2-4-14(13)24(21,22)19-15/h1-8H,9-10H2,(H,18,19)
InChIKeyMYLSIDFLAJQEAL-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.72
Rot. Bonds4

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-fluorobenzoate (PubChem CID 135456869) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-fluorobenzoate
PubChem CID135456869
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-fluorobenzoate
SMILESO=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O4S/c17-12-7-5-11(6-8-12)16(20)23-10-9-18-15-13-3-1-2-4-14(13)24(21,22)19-15/h1-8H,9-10H2,(H,18,19)
InChIKeyMYLSIDFLAJQEAL-UHFFFAOYSA-N
XLogP1.72
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-fluorobenzoate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-fluorobenzoate (CID 135456869) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-fluorobenzoate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-fluorobenzoate is O=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-fluorobenzoate?
The InChIKey is MYLSIDFLAJQEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c17-12-7-5-11(6-8-12)16(20)23-10-9-18-15-13-3-1-2-4-14(13)24(21,22)19-15/h1-8H,9-10H2,(H,18,19).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-fluorobenzoate?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-fluorobenzoate has a molecular weight of 348.36 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-fluorobenzoate is sourced from PubChem (CID 135456869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).