1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine

C14H13N3O2S — CID 135893857

IUPAC1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)c1ccncc1
InChIInChI=1S/C14H13N3O2S/c1-10(11-6-8-15-9-7-11)16-14-12-4-2-3-5-13(12)20(18,19)17-14/h2-10H,1H3,(H,16,17)
InChIKeyFDGHLXMTHKKZPP-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.88
Rot. Bonds2

About 1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine

1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine (PubChem CID 135893857) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine
PubChem CID135893857
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)c1ccncc1
InChIInChI=1S/C14H13N3O2S/c1-10(11-6-8-15-9-7-11)16-14-12-4-2-3-5-13(12)20(18,19)17-14/h2-10H,1H3,(H,16,17)
InChIKeyFDGHLXMTHKKZPP-UHFFFAOYSA-N
XLogP1.88
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine?
The IUPAC name of 1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine (CID 135893857) is 1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine.
What is the SMILES notation for 1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine?
The canonical SMILES for 1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine is CC(/N=C1\NS(=O)(=O)c2ccccc21)c1ccncc1.
What is the InChIKey of 1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine?
The InChIKey is FDGHLXMTHKKZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10(11-6-8-15-9-7-11)16-14-12-4-2-3-5-13(12)20(18,19)17-14/h2-10H,1H3,(H,16,17).
What are the key properties of 1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine?
1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine has a molecular weight of 287.34 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135893857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).