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

C18H18N2O5S — CID 135442757

IUPAC2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl benzoate
SMILESO=C(OCCOCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C18H18N2O5S/c21-18(14-6-2-1-3-7-14)25-13-12-24-11-10-19-17-15-8-4-5-9-16(15)26(22,23)20-17/h1-9H,10-13H2,(H,19,20)
InChIKeyPVMPJPHIMGLJOL-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.60
Rot. Bonds7

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

2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl benzoate (PubChem CID 135442757) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl benzoate.

Molecular Properties

Compound Name2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl benzoate
PubChem CID135442757
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl benzoate
SMILESO=C(OCCOCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C18H18N2O5S/c21-18(14-6-2-1-3-7-14)25-13-12-24-11-10-19-17-15-8-4-5-9-16(15)26(22,23)20-17/h1-9H,10-13H2,(H,19,20)
InChIKeyPVMPJPHIMGLJOL-UHFFFAOYSA-N
XLogP1.60
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl benzoate?
The IUPAC name of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl benzoate (CID 135442757) is 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl benzoate.
What is the SMILES notation for 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl benzoate?
The canonical SMILES for 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl benzoate is O=C(OCCOCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl benzoate?
The InChIKey is PVMPJPHIMGLJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-18(14-6-2-1-3-7-14)25-13-12-24-11-10-19-17-15-8-4-5-9-16(15)26(22,23)20-17/h1-9H,10-13H2,(H,19,20).
What are the key properties of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl benzoate?
2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl benzoate has a molecular weight of 374.42 g/mol, XLogP of 1.60, 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 benzoate is sourced from PubChem (CID 135442757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).