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

C21H17N3O4S — CID 4691304

IUPAC4-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
SMILESCOc1ccc(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C21H17N3O4S/c1-27-17-8-7-13(11-18(17)28-2)23-12-16-14-5-3-4-6-15(14)19(25)24(20(16)26)21-22-9-10-29-21/h3-12,26H,1-2H3/b23-12+
InChIKeyALKPIVMVBNRFSF-FSJBWODESA-N
MW407.45 g/mol
LogP3.92
Rot. Bonds5

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

4-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one (PubChem CID 4691304) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
PubChem CID4691304
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name4-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
SMILESCOc1ccc(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C21H17N3O4S/c1-27-17-8-7-13(11-18(17)28-2)23-12-16-14-5-3-4-6-15(14)19(25)24(20(16)26)21-22-9-10-29-21/h3-12,26H,1-2H3/b23-12+
InChIKeyALKPIVMVBNRFSF-FSJBWODESA-N
XLogP3.92
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one (CID 4691304) is 4-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one is COc1ccc(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The InChIKey is ALKPIVMVBNRFSF-FSJBWODESA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-27-17-8-7-13(11-18(17)28-2)23-12-16-14-5-3-4-6-15(14)19(25)24(20(16)26)21-22-9-10-29-21/h3-12,26H,1-2H3/b23-12+.
What are the key properties of 4-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
4-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one has a molecular weight of 407.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one is sourced from PubChem (CID 4691304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).