1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one

C19H19N3O3S — CID 135512171

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCc2ccccc2C1
InChIInChI=1S/C19H19N3O3S/c23-18(22-12-10-14-5-1-2-6-15(14)13-22)9-11-20-19-16-7-3-4-8-17(16)26(24,25)21-19/h1-8H,9-13H2,(H,20,21)
InChIKeyMPFJEXFBSJCFMX-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.70
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one (PubChem CID 135512171) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
PubChem CID135512171
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCc2ccccc2C1
InChIInChI=1S/C19H19N3O3S/c23-18(22-12-10-14-5-1-2-6-15(14)13-22)9-11-20-19-16-7-3-4-8-17(16)26(24,25)21-19/h1-8H,9-13H2,(H,20,21)
InChIKeyMPFJEXFBSJCFMX-UHFFFAOYSA-N
XLogP1.70
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.70
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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one (CID 135512171) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
The InChIKey is MPFJEXFBSJCFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c23-18(22-12-10-14-5-1-2-6-15(14)13-22)9-11-20-19-16-7-3-4-8-17(16)26(24,25)21-19/h1-8H,9-13H2,(H,20,21).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one has a molecular weight of 369.45 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one is sourced from PubChem (CID 135512171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).