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

C25H21N3O4S — CID 23352161

IUPAC4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-1-yl]methyl]-1,3-thiazolidine-2,5-dione
SMILESCc1oc(-c2ccccc2)nc1CCOc1cnc(CC2NC(=O)SC2=O)c2ccccc12
InChIInChI=1S/C25H21N3O4S/c1-15-19(27-23(32-15)16-7-3-2-4-8-16)11-12-31-22-14-26-20(17-9-5-6-10-18(17)22)13-21-24(29)33-25(30)28-21/h2-10,14,21H,11-13H2,1H3,(H,28,30)
InChIKeyXNEWRFSOXYVIHW-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.71
Rot. Bonds7

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

4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-1-yl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 23352161) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-1-yl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-1-yl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID23352161
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-1-yl]methyl]-1,3-thiazolidine-2,5-dione
SMILESCc1oc(-c2ccccc2)nc1CCOc1cnc(CC2NC(=O)SC2=O)c2ccccc12
InChIInChI=1S/C25H21N3O4S/c1-15-19(27-23(32-15)16-7-3-2-4-8-16)11-12-31-22-14-26-20(17-9-5-6-10-18(17)22)13-21-24(29)33-25(30)28-21/h2-10,14,21H,11-13H2,1H3,(H,28,30)
InChIKeyXNEWRFSOXYVIHW-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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-1-yl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 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) is 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-1-yl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-1-yl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-1-yl]methyl]-1,3-thiazolidine-2,5-dione is Cc1oc(-c2ccccc2)nc1CCOc1cnc(CC2NC(=O)SC2=O)c2ccccc12.
What is the InChIKey of 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-1-yl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is XNEWRFSOXYVIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-15-19(27-23(32-15)16-7-3-2-4-8-16)11-12-31-22-14-26-20(17-9-5-6-10-18(17)22)13-21-24(29)33-25(30)28-21/h2-10,14,21H,11-13H2,1H3,(H,28,30).
What are the key properties of 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-1-yl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-1-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-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]isoquinolin-1-yl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 23352161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).