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

C19H19N3O3S — CID 135519940

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H19N3O3S/c1-13(19(23)22-11-10-14-6-2-3-7-15(14)12-22)20-18-16-8-4-5-9-17(16)26(24,25)21-18/h2-9,13H,10-12H2,1H3,(H,20,21)
InChIKeyRPFLDHZNMCVVDP-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.70
Rot. Bonds2

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one (PubChem CID 135519940) 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)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
PubChem CID135519940
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H19N3O3S/c1-13(19(23)22-11-10-14-6-2-3-7-15(14)12-22)20-18-16-8-4-5-9-17(16)26(24,25)21-18/h2-9,13H,10-12H2,1H3,(H,20,21)
InChIKeyRPFLDHZNMCVVDP-UHFFFAOYSA-N
XLogP1.70
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one (CID 135519940) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(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)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
The InChIKey is RPFLDHZNMCVVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-13(19(23)22-11-10-14-6-2-3-7-15(14)12-22)20-18-16-8-4-5-9-17(16)26(24,25)21-18/h2-9,13H,10-12H2,1H3,(H,20,21).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(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, 2 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)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one is sourced from PubChem (CID 135519940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).