benzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate

C22H16N2O3S — CID 46201657

IUPACbenzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1coc(-c2cccnc2Sc2ccccc2)n1
InChIInChI=1S/C22H16N2O3S/c25-22(27-14-16-8-3-1-4-9-16)19-15-26-20(24-19)18-12-7-13-23-21(18)28-17-10-5-2-6-11-17/h1-13,15H,14H2
InChIKeyOKPMGJJBJRGYIP-UHFFFAOYSA-N
MW388.45 g/mol
LogP5.24
Rot. Bonds6

About benzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate

benzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate (PubChem CID 46201657) has the molecular formula C22H16N2O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is benzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate
PubChem CID46201657
Molecular FormulaC22H16N2O3S
Molecular Weight388.45 g/mol
Exact Mass388.09
IUPAC Namebenzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1coc(-c2cccnc2Sc2ccccc2)n1
InChIInChI=1S/C22H16N2O3S/c25-22(27-14-16-8-3-1-4-9-16)19-15-26-20(24-19)18-12-7-13-23-21(18)28-17-10-5-2-6-11-17/h1-13,15H,14H2
InChIKeyOKPMGJJBJRGYIP-UHFFFAOYSA-N
XLogP5.24
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate 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 benzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate (CID 46201657) is benzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate is O=C(OCc1ccccc1)c1coc(-c2cccnc2Sc2ccccc2)n1.
What is the InChIKey of benzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate?
The InChIKey is OKPMGJJBJRGYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3S/c25-22(27-14-16-8-3-1-4-9-16)19-15-26-20(24-19)18-12-7-13-23-21(18)28-17-10-5-2-6-11-17/h1-13,15H,14H2.
What are the key properties of benzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate?
benzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-phenylsulfanyl-3-pyridinyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).