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

C21H17N3O3S — CID 3577090

IUPAC4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
SMILESCCOc1ccc(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H17N3O3S/c1-2-27-15-9-7-14(8-10-15)23-13-18-16-5-3-4-6-17(16)19(25)24(20(18)26)21-22-11-12-28-21/h3-13,26H,2H2,1H3/b23-13+
InChIKeySMYIEXFJUCXVKJ-YDZHTSKRSA-N
MW391.45 g/mol
LogP4.30
Rot. Bonds5

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

4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one (PubChem CID 3577090) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
PubChem CID3577090
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
SMILESCCOc1ccc(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H17N3O3S/c1-2-27-15-9-7-14(8-10-15)23-13-18-16-5-3-4-6-17(16)19(25)24(20(18)26)21-22-11-12-28-21/h3-13,26H,2H2,1H3/b23-13+
InChIKeySMYIEXFJUCXVKJ-YDZHTSKRSA-N
XLogP4.30
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The IUPAC name of 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one (CID 3577090) is 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one.
What is the SMILES notation for 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The canonical SMILES for 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one is CCOc1ccc(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The InChIKey is SMYIEXFJUCXVKJ-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-2-27-15-9-7-14(8-10-15)23-13-18-16-5-3-4-6-17(16)19(25)24(20(18)26)21-22-11-12-28-21/h3-13,26H,2H2,1H3/b23-13+.
What are the key properties of 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one has a molecular weight of 391.45 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one is sourced from PubChem (CID 3577090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).