4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one

C20H13N3O4S — CID 2390056

IUPAC4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccc3c(c2)OCO3)c(O)n1-c1nccs1
InChIInChI=1S/C20H13N3O4S/c24-18-14-4-2-1-3-13(14)15(19(25)23(18)20-21-7-8-28-20)10-22-12-5-6-16-17(9-12)27-11-26-16/h1-10,25H,11H2/b22-10+
InChIKeyFSKMLIODMQYWEB-LSHDLFTRSA-N
MW391.41 g/mol
LogP3.63
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one

4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one (PubChem CID 2390056) has the molecular formula C20H13N3O4S and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
PubChem CID2390056
Molecular FormulaC20H13N3O4S
Molecular Weight391.41 g/mol
Exact Mass391.06
IUPAC Name4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccc3c(c2)OCO3)c(O)n1-c1nccs1
InChIInChI=1S/C20H13N3O4S/c24-18-14-4-2-1-3-13(14)15(19(25)23(18)20-21-7-8-28-20)10-22-12-5-6-16-17(9-12)27-11-26-16/h1-10,25H,11H2/b22-10+
InChIKeyFSKMLIODMQYWEB-LSHDLFTRSA-N
XLogP3.63
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one (CID 2390056) is 4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2ccc3c(c2)OCO3)c(O)n1-c1nccs1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The InChIKey is FSKMLIODMQYWEB-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H13N3O4S/c24-18-14-4-2-1-3-13(14)15(19(25)23(18)20-21-7-8-28-20)10-22-12-5-6-16-17(9-12)27-11-26-16/h1-10,25H,11H2/b22-10+.
What are the key properties of 4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one has a molecular weight of 391.41 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one is sourced from PubChem (CID 2390056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).