3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one

C22H19N3O2S — CID 3607027

IUPAC3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one
SMILESCc1cc(C)c(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C22H19N3O2S/c1-13-10-14(2)19(15(3)11-13)24-12-18-16-6-4-5-7-17(16)20(26)25(21(18)27)22-23-8-9-28-22/h4-12,27H,1-3H3/b24-12+
InChIKeyIYJZUUKQWBFPJU-WYMPLXKRSA-N
MW389.48 g/mol
LogP4.83
Rot. Bonds3

About 3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one

3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one (PubChem CID 3607027) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one
PubChem CID3607027
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one
SMILESCc1cc(C)c(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C22H19N3O2S/c1-13-10-14(2)19(15(3)11-13)24-12-18-16-6-4-5-7-17(16)20(26)25(21(18)27)22-23-8-9-28-22/h4-12,27H,1-3H3/b24-12+
InChIKeyIYJZUUKQWBFPJU-WYMPLXKRSA-N
XLogP4.83
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one (CID 3607027) is 3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one is Cc1cc(C)c(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)c(C)c1.
What is the InChIKey of 3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one?
The InChIKey is IYJZUUKQWBFPJU-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-13-10-14(2)19(15(3)11-13)24-12-18-16-6-4-5-7-17(16)20(26)25(21(18)27)22-23-8-9-28-22/h4-12,27H,1-3H3/b24-12+.
What are the key properties of 3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one?
3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one has a molecular weight of 389.48 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1,3-thiazol-2-yl)-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 3607027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).