2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one

C22H20N4O3S — CID 135854631

IUPAC2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3nnc(CC)s3)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H20N4O3S/c1-3-19-24-25-22(30-19)23-13-18-16-7-5-6-8-17(16)20(27)26(21(18)28)14-9-11-15(12-10-14)29-4-2/h5-13,28H,3-4H2,1-2H3/b23-13+
InChIKeyYCHDOHZWJJRQRL-YDZHTSKRSA-N
MW420.49 g/mol
LogP4.26
Rot. Bonds6

About 2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one

2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one (PubChem CID 135854631) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
PubChem CID135854631
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3nnc(CC)s3)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H20N4O3S/c1-3-19-24-25-22(30-19)23-13-18-16-7-5-6-8-17(16)20(27)26(21(18)28)14-9-11-15(12-10-14)29-4-2/h5-13,28H,3-4H2,1-2H3/b23-13+
InChIKeyYCHDOHZWJJRQRL-YDZHTSKRSA-N
XLogP4.26
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-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

Related Compounds

4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
CID 3257363
2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
CID 135674658
2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 3926695
4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 2489406
2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
CID 135600533
ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135591209
1-(4-chlorophenyl)-5-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135880342
2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4139047
1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 137070403
4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135709306
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 2542666
(5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 2394649

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The IUPAC name of 2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one (CID 135854631) is 2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one is CCOc1ccc(-n2c(O)c(/C=N/c3nnc(CC)s3)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The InChIKey is YCHDOHZWJJRQRL-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-3-19-24-25-22(30-19)23-13-18-16-7-5-6-8-17(16)20(27)26(21(18)28)14-9-11-15(12-10-14)29-4-2/h5-13,28H,3-4H2,1-2H3/b23-13+.
What are the key properties of 2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one has a molecular weight of 420.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 135854631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).