5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine

C22H24ClN3O2S — CID 135809942

IUPAC5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(Cl)cc2)S(=O)(=O)N/C1=N\CCCN1CCc2ccccc2C1
InChIInChI=1S/C22H24ClN3O2S/c1-16-21(18-7-9-20(23)10-8-18)29(27,28)25-22(16)24-12-4-13-26-14-11-17-5-2-3-6-19(17)15-26/h2-3,5-10H,4,11-15H2,1H3,(H,24,25)
InChIKeyMAOQHBNJMHYTOS-UHFFFAOYSA-N
MW429.97 g/mol
LogP3.85
Rot. Bonds5

About 5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine

5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (PubChem CID 135809942) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
PubChem CID135809942
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC Name5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(Cl)cc2)S(=O)(=O)N/C1=N\CCCN1CCc2ccccc2C1
InChIInChI=1S/C22H24ClN3O2S/c1-16-21(18-7-9-20(23)10-8-18)29(27,28)25-22(16)24-12-4-13-26-14-11-17-5-2-3-6-19(17)15-26/h2-3,5-10H,4,11-15H2,1H3,(H,24,25)
InChIKeyMAOQHBNJMHYTOS-UHFFFAOYSA-N
XLogP3.85
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The IUPAC name of 5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (CID 135809942) is 5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The canonical SMILES for 5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N/C1=N\CCCN1CCc2ccccc2C1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The InChIKey is MAOQHBNJMHYTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-16-21(18-7-9-20(23)10-8-18)29(27,28)25-22(16)24-12-4-13-26-14-11-17-5-2-3-6-19(17)15-26/h2-3,5-10H,4,11-15H2,1H3,(H,24,25).
What are the key properties of 5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine has a molecular weight of 429.97 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is sourced from PubChem (CID 135809942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).