4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole

C21H19NOS — CID 10664384

IUPAC4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc3ccccc3c2Sc2ccccc2)=N1
InChIInChI=1S/C21H19NOS/c1-21(2)14-23-20(22-21)18-13-12-15-8-6-7-11-17(15)19(18)24-16-9-4-3-5-10-16/h3-13H,14H2,1-2H3
InChIKeyCKQYDKQTDDQARS-UHFFFAOYSA-N
MW333.46 g/mol
LogP5.55
Rot. Bonds3

About 4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole

4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole (PubChem CID 10664384) has the molecular formula C21H19NOS and a molecular weight of 333.46 g/mol. Its IUPAC name is 4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole
PubChem CID10664384
Molecular FormulaC21H19NOS
Molecular Weight333.46 g/mol
Exact Mass333.12
IUPAC Name4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc3ccccc3c2Sc2ccccc2)=N1
InChIInChI=1S/C21H19NOS/c1-21(2)14-23-20(22-21)18-13-12-15-8-6-7-11-17(15)19(18)24-16-9-4-3-5-10-16/h3-13H,14H2,1-2H3
InChIKeyCKQYDKQTDDQARS-UHFFFAOYSA-N
XLogP5.55
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.46
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole 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 4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole (CID 10664384) is 4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole is CC1(C)COC(c2ccc3ccccc3c2Sc2ccccc2)=N1.
What is the InChIKey of 4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole?
The InChIKey is CKQYDKQTDDQARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NOS/c1-21(2)14-23-20(22-21)18-13-12-15-8-6-7-11-17(15)19(18)24-16-9-4-3-5-10-16/h3-13H,14H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole?
4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole has a molecular weight of 333.46 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(1-phenylsulfanylnaphthalen-2-yl)-5H-1,3-oxazole is sourced from PubChem (CID 10664384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).