3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide

C23H24N4O4S2 — CID 135608074

IUPAC3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(/C=N/C3=NCCS3)c3ccccc3c2=O)c1
InChIInChI=1S/C23H24N4O4S2/c1-3-26(4-2)33(30,31)17-9-7-8-16(14-17)27-21(28)19-11-6-5-10-18(19)20(22(27)29)15-25-23-24-12-13-32-23/h5-11,14-15,29H,3-4,12-13H2,1-2H3/b25-15+
InChIKeyICNSPJYKSHQDLK-MFKUBSTISA-N
MW484.60 g/mol
LogP3.25
Rot. Bonds6

About 3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide

3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 135608074) has the molecular formula C23H24N4O4S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide
PubChem CID135608074
Molecular FormulaC23H24N4O4S2
Molecular Weight484.60 g/mol
Exact Mass484.12
IUPAC Name3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(/C=N/C3=NCCS3)c3ccccc3c2=O)c1
InChIInChI=1S/C23H24N4O4S2/c1-3-26(4-2)33(30,31)17-9-7-8-16(14-17)27-21(28)19-11-6-5-10-18(19)20(22(27)29)15-25-23-24-12-13-32-23/h5-11,14-15,29H,3-4,12-13H2,1-2H3/b25-15+
InChIKeyICNSPJYKSHQDLK-MFKUBSTISA-N
XLogP3.25
TPSA104.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide (CID 135608074) is 3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(/C=N/C3=NCCS3)c3ccccc3c2=O)c1.
What is the InChIKey of 3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is ICNSPJYKSHQDLK-MFKUBSTISA-N. The full InChI is InChI=1S/C23H24N4O4S2/c1-3-26(4-2)33(30,31)17-9-7-8-16(14-17)27-21(28)19-11-6-5-10-18(19)20(22(27)29)15-25-23-24-12-13-32-23/h5-11,14-15,29H,3-4,12-13H2,1-2H3/b25-15+.
What are the key properties of 3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide?
3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 484.60 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 135608074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).