2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one

C19H22N2O3S — CID 134140017

IUPAC2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCNCc1ccccc1
InChIInChI=1S/C19H22N2O3S/c22-19-17-11-5-6-12-18(17)25(23,24)21(19)14-8-2-7-13-20-15-16-9-3-1-4-10-16/h1,3-6,9-12,20H,2,7-8,13-15H2
InChIKeyZGHYKEDJXGZSTQ-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.79
Rot. Bonds8

About 2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 134140017) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID134140017
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCNCc1ccccc1
InChIInChI=1S/C19H22N2O3S/c22-19-17-11-5-6-12-18(17)25(23,24)21(19)14-8-2-7-13-20-15-16-9-3-1-4-10-16/h1,3-6,9-12,20H,2,7-8,13-15H2
InChIKeyZGHYKEDJXGZSTQ-UHFFFAOYSA-N
XLogP2.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 134140017) is 2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCCCCNCc1ccccc1.
What is the InChIKey of 2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is ZGHYKEDJXGZSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c22-19-17-11-5-6-12-18(17)25(23,24)21(19)14-8-2-7-13-20-15-16-9-3-1-4-10-16/h1,3-6,9-12,20H,2,7-8,13-15H2.
What are the key properties of 2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 358.46 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 134140017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).