4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione

C25H21N3O4S — CID 23352142

IUPAC4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CC2NC(=O)SC2=O)c2ccncc12
InChIInChI=1S/C25H21N3O4S/c1-15-20(27-23(32-15)16-5-3-2-4-6-16)10-12-31-22-8-7-17(18-9-11-26-14-19(18)22)13-21-24(29)33-25(30)28-21/h2-9,11,14,21H,10,12-13H2,1H3,(H,28,30)
InChIKeyWSNAJFNOVITOEO-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.71
Rot. Bonds7

About 4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione

4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 23352142) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID23352142
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CC2NC(=O)SC2=O)c2ccncc12
InChIInChI=1S/C25H21N3O4S/c1-15-20(27-23(32-15)16-5-3-2-4-6-16)10-12-31-22-8-7-17(18-9-11-26-14-19(18)22)13-21-24(29)33-25(30)28-21/h2-9,11,14,21H,10,12-13H2,1H3,(H,28,30)
InChIKeyWSNAJFNOVITOEO-UHFFFAOYSA-N
XLogP4.71
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzofuran-7-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 23352159
sodium;hydride;4-[[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 173257733
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-1-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 23352161
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 23352158
5-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]quinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 15230440
4-[[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 70285290
5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85319247
4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzofuran-7-carbaldehyde
CID 18003567
3-(cyclohexylmethyl)-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol
CID 22633494
5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole
CID 15485664
(Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one
CID 58995439
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione (CID 23352142) is 4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2NC(=O)SC2=O)c2ccncc12.
What is the InChIKey of 4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is WSNAJFNOVITOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-15-20(27-23(32-15)16-5-3-2-4-6-16)10-12-31-22-8-7-17(18-9-11-26-14-19(18)22)13-21-24(29)33-25(30)28-21/h2-9,11,14,21H,10,12-13H2,1H3,(H,28,30).
What are the key properties of 4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 459.53 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-5-yl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 23352142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).