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

C17H15FN2O4S — CID 135471673

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-fluorobenzoate
SMILESO=C(OCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O4S/c18-13-8-6-12(7-9-13)17(21)24-11-3-10-19-16-14-4-1-2-5-15(14)25(22,23)20-16/h1-2,4-9H,3,10-11H2,(H,19,20)
InChIKeyHVBOFIZFIWSGQO-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.11
Rot. Bonds5

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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-fluorobenzoate (PubChem CID 135471673) has the molecular formula C17H15FN2O4S and a molecular weight of 362.38 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-fluorobenzoate.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-fluorobenzoate
PubChem CID135471673
Molecular FormulaC17H15FN2O4S
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-fluorobenzoate
SMILESO=C(OCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O4S/c18-13-8-6-12(7-9-13)17(21)24-11-3-10-19-16-14-4-1-2-5-15(14)25(22,23)20-16/h1-2,4-9H,3,10-11H2,(H,19,20)
InChIKeyHVBOFIZFIWSGQO-UHFFFAOYSA-N
XLogP2.11
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.11
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 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-fluorobenzoate?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-fluorobenzoate (CID 135471673) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-fluorobenzoate.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-fluorobenzoate?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-fluorobenzoate is O=C(OCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-fluorobenzoate?
The InChIKey is HVBOFIZFIWSGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S/c18-13-8-6-12(7-9-13)17(21)24-11-3-10-19-16-14-4-1-2-5-15(14)25(22,23)20-16/h1-2,4-9H,3,10-11H2,(H,19,20).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-fluorobenzoate?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-fluorobenzoate has a molecular weight of 362.38 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-fluorobenzoate is sourced from PubChem (CID 135471673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).