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

C20H15N3O3S — CID 4557809

IUPAC3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one
SMILESCOc1ccc(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H15N3O3S/c1-26-14-8-6-13(7-9-14)22-12-17-15-4-2-3-5-16(15)18(24)23(19(17)25)20-21-10-11-27-20/h2-12,25H,1H3/b22-12+
InChIKeyMEUAMQJPLXSRBB-WSDLNYQXSA-N
MW377.43 g/mol
LogP3.91
Rot. Bonds4

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

3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one (PubChem CID 4557809) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one
PubChem CID4557809
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one
SMILESCOc1ccc(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H15N3O3S/c1-26-14-8-6-13(7-9-14)22-12-17-15-4-2-3-5-16(15)18(24)23(19(17)25)20-21-10-11-27-20/h2-12,25H,1H3/b22-12+
InChIKeyMEUAMQJPLXSRBB-WSDLNYQXSA-N
XLogP3.91
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.91
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 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one (CID 4557809) is 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one is COc1ccc(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The InChIKey is MEUAMQJPLXSRBB-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-26-14-8-6-13(7-9-14)22-12-17-15-4-2-3-5-16(15)18(24)23(19(17)25)20-21-10-11-27-20/h2-12,25H,1H3/b22-12+.
What are the key properties of 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one has a molecular weight of 377.43 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one is sourced from PubChem (CID 4557809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).