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

C19H13N3O3S — CID 2390010

IUPAC3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccc(O)cc2)c(O)n1-c1nccs1
InChIInChI=1S/C19H13N3O3S/c23-13-7-5-12(6-8-13)21-11-16-14-3-1-2-4-15(14)17(24)22(18(16)25)19-20-9-10-26-19/h1-11,23,25H/b21-11+
InChIKeyDJVSFFJXQPFHBS-SRZZPIQSSA-N
MW363.40 g/mol
LogP3.61
Rot. Bonds3

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

3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one (PubChem CID 2390010) has the molecular formula C19H13N3O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one
PubChem CID2390010
Molecular FormulaC19H13N3O3S
Molecular Weight363.40 g/mol
Exact Mass363.07
IUPAC Name3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccc(O)cc2)c(O)n1-c1nccs1
InChIInChI=1S/C19H13N3O3S/c23-13-7-5-12(6-8-13)21-11-16-14-3-1-2-4-15(14)17(24)22(18(16)25)19-20-9-10-26-19/h1-11,23,25H/b21-11+
InChIKeyDJVSFFJXQPFHBS-SRZZPIQSSA-N
XLogP3.61
TPSA87.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
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 3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one (CID 2390010) is 3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2ccc(O)cc2)c(O)n1-c1nccs1.
What is the InChIKey of 3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The InChIKey is DJVSFFJXQPFHBS-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H13N3O3S/c23-13-7-5-12(6-8-13)21-11-16-14-3-1-2-4-15(14)17(24)22(18(16)25)19-20-9-10-26-19/h1-11,23,25H/b21-11+.
What are the key properties of 3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one has a molecular weight of 363.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one is sourced from PubChem (CID 2390010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).