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

C17H16N2O4S — CID 135470960

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl benzoate
SMILESO=C(OCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C17H16N2O4S/c20-17(13-7-2-1-3-8-13)23-12-6-11-18-16-14-9-4-5-10-15(14)24(21,22)19-16/h1-5,7-10H,6,11-12H2,(H,18,19)
InChIKeyWRQJHPAROVMZAX-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.97
Rot. Bonds5

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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl benzoate (PubChem CID 135470960) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl benzoate.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl benzoate
PubChem CID135470960
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl benzoate
SMILESO=C(OCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C17H16N2O4S/c20-17(13-7-2-1-3-8-13)23-12-6-11-18-16-14-9-4-5-10-15(14)24(21,22)19-16/h1-5,7-10H,6,11-12H2,(H,18,19)
InChIKeyWRQJHPAROVMZAX-UHFFFAOYSA-N
XLogP1.97
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.97
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 benzoate?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl benzoate (CID 135470960) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl benzoate.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl benzoate?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl benzoate is O=C(OCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl benzoate?
The InChIKey is WRQJHPAROVMZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c20-17(13-7-2-1-3-8-13)23-12-6-11-18-16-14-9-4-5-10-15(14)24(21,22)19-16/h1-5,7-10H,6,11-12H2,(H,18,19).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl benzoate?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl benzoate has a molecular weight of 344.39 g/mol, XLogP of 1.97, 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 benzoate is sourced from PubChem (CID 135470960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).