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

C21H17N3O2S — CID 4606239

IUPAC4-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
SMILESCc1ccc(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C21H17N3O2S/c1-13-7-8-18(14(2)11-13)23-12-17-15-5-3-4-6-16(15)19(25)24(20(17)26)21-22-9-10-27-21/h3-12,26H,1-2H3/b23-12+
InChIKeyDWTVXOBPRLCCTN-FSJBWODESA-N
MW375.45 g/mol
LogP4.52
Rot. Bonds3

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

4-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one (PubChem CID 4606239) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
PubChem CID4606239
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name4-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
SMILESCc1ccc(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C21H17N3O2S/c1-13-7-8-18(14(2)11-13)23-12-17-15-5-3-4-6-16(15)19(25)24(20(17)26)21-22-9-10-27-21/h3-12,26H,1-2H3/b23-12+
InChIKeyDWTVXOBPRLCCTN-FSJBWODESA-N
XLogP4.52
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The IUPAC name of 4-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one (CID 4606239) is 4-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one.
What is the SMILES notation for 4-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The canonical SMILES for 4-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one is Cc1ccc(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
The InChIKey is DWTVXOBPRLCCTN-FSJBWODESA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-13-7-8-18(14(2)11-13)23-12-17-15-5-3-4-6-16(15)19(25)24(20(17)26)21-22-9-10-27-21/h3-12,26H,1-2H3/b23-12+.
What are the key properties of 4-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one?
4-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one has a molecular weight of 375.45 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one is sourced from PubChem (CID 4606239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).