methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate

C24H27NO3S — CID 15228842

IUPACmethyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate
SMILESCOC(=O)CCCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C24H27NO3S/c1-27-21(26)17-11-3-2-4-12-18-29-24-25-22(19-13-7-5-8-14-19)23(28-24)20-15-9-6-10-16-20/h5-10,13-16H,2-4,11-12,17-18H2,1H3
InChIKeyMIOAXDJJYHOHST-UHFFFAOYSA-N
MW409.55 g/mol
LogP6.61
Rot. Bonds11

About methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate

methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate (PubChem CID 15228842) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate
PubChem CID15228842
Molecular FormulaC24H27NO3S
Molecular Weight409.55 g/mol
Exact Mass409.17
IUPAC Namemethyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate
SMILESCOC(=O)CCCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C24H27NO3S/c1-27-21(26)17-11-3-2-4-12-18-29-24-25-22(19-13-7-5-8-14-19)23(28-24)20-15-9-6-10-16-20/h5-10,13-16H,2-4,11-12,17-18H2,1H3
InChIKeyMIOAXDJJYHOHST-UHFFFAOYSA-N
XLogP6.61
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride
CID 43833962
3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N,N-dimethylpropanamide
CID 3976740
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl chloride
CID 54148093
2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione
CID 3646848
dimethyl 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 3953748
4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole
CID 134066741
methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate
CID 15125646
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 5037309
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 5198981
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole
CID 4108977
1,1'-biphenyl;methyl tetradecanoate
CID 175273282

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate?
The IUPAC name of methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate (CID 15228842) is methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate.
What is the SMILES notation for methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate?
The canonical SMILES for methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate is COC(=O)CCCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate?
The InChIKey is MIOAXDJJYHOHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-27-21(26)17-11-3-2-4-12-18-29-24-25-22(19-13-7-5-8-14-19)23(28-24)20-15-9-6-10-16-20/h5-10,13-16H,2-4,11-12,17-18H2,1H3.
What are the key properties of methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate?
methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate has a molecular weight of 409.55 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate is sourced from PubChem (CID 15228842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).