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

C25H21N3O4S — CID 15230444

IUPAC5-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1oc(-c2ccncc2)nc1CCOc1ccc(CC2SC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C25H21N3O4S/c1-15-20(27-24(32-15)16-8-11-26-12-9-16)10-13-31-21-7-6-17(18-4-2-3-5-19(18)21)14-22-23(29)28-25(30)33-22/h2-9,11-12,22H,10,13-14H2,1H3,(H,28,29,30)
InChIKeyYZBLJNYQPUQBRX-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.71
Rot. Bonds7

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

5-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 15230444) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 5-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID15230444
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name5-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1oc(-c2ccncc2)nc1CCOc1ccc(CC2SC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C25H21N3O4S/c1-15-20(27-24(32-15)16-8-11-26-12-9-16)10-13-31-21-7-6-17(18-4-2-3-5-19(18)21)14-22-23(29)28-25(30)33-22/h2-9,11-12,22H,10,13-14H2,1H3,(H,28,29,30)
InChIKeyYZBLJNYQPUQBRX-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 5-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 15230444) is 5-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione is Cc1oc(-c2ccncc2)nc1CCOc1ccc(CC2SC(=O)NC2=O)c2ccccc12.
What is the InChIKey of 5-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is YZBLJNYQPUQBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-15-20(27-24(32-15)16-8-11-26-12-9-16)10-13-31-21-7-6-17(18-4-2-3-5-19(18)21)14-22-23(29)28-25(30)33-22/h2-9,11-12,22H,10,13-14H2,1H3,(H,28,29,30).
What are the key properties of 5-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-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 5-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 15230444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).