(2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C17H15FN2O4S — CID 135555666

IUPAC(2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1ccccc1F
InChIInChI=1S/C17H15FN2O4S/c1-11(17(21)24-10-12-6-2-4-8-14(12)18)19-16-13-7-3-5-9-15(13)25(22,23)20-16/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyLWYPMUUWHXBNKY-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.00
Rot. Bonds4

About (2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

(2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135555666) has the molecular formula C17H15FN2O4S and a molecular weight of 362.38 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135555666
Molecular FormulaC17H15FN2O4S
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name(2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1ccccc1F
InChIInChI=1S/C17H15FN2O4S/c1-11(17(21)24-10-12-6-2-4-8-14(12)18)19-16-13-7-3-5-9-15(13)25(22,23)20-16/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyLWYPMUUWHXBNKY-UHFFFAOYSA-N
XLogP2.00
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of (2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135555666) is (2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for (2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is LWYPMUUWHXBNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S/c1-11(17(21)24-10-12-6-2-4-8-14(12)18)19-16-13-7-3-5-9-15(13)25(22,23)20-16/h2-9,11H,10H2,1H3,(H,19,20).
What are the key properties of (2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
(2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 362.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135555666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).