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

C16H14N2O4S — CID 135402625

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl benzoate
SMILESO=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C16H14N2O4S/c19-16(12-6-2-1-3-7-12)22-11-10-17-15-13-8-4-5-9-14(13)23(20,21)18-15/h1-9H,10-11H2,(H,17,18)
InChIKeyUFMXYHMNPWJZER-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.58
Rot. Bonds4

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl benzoate (PubChem CID 135402625) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl benzoate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl benzoate
PubChem CID135402625
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl benzoate
SMILESO=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C16H14N2O4S/c19-16(12-6-2-1-3-7-12)22-11-10-17-15-13-8-4-5-9-14(13)23(20,21)18-15/h1-9H,10-11H2,(H,17,18)
InChIKeyUFMXYHMNPWJZER-UHFFFAOYSA-N
XLogP1.58
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.58
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 benzoate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl benzoate (CID 135402625) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl benzoate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl benzoate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl benzoate is O=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl benzoate?
The InChIKey is UFMXYHMNPWJZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c19-16(12-6-2-1-3-7-12)22-11-10-17-15-13-8-4-5-9-14(13)23(20,21)18-15/h1-9H,10-11H2,(H,17,18).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl benzoate?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl benzoate has a molecular weight of 330.37 g/mol, XLogP of 1.58, 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 benzoate is sourced from PubChem (CID 135402625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).