3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione

C21H19N3O2S — CID 11474383

IUPAC3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione
SMILESCc1noc(/C=C/c2ccccc2)c1N1COCN(c2ccccc2)C1=S
InChIInChI=1S/C21H19N3O2S/c1-16-20(19(26-22-16)13-12-17-8-4-2-5-9-17)24-15-25-14-23(21(24)27)18-10-6-3-7-11-18/h2-13H,14-15H2,1H3/b13-12+
InChIKeyVLISVKZZODWTKM-OUKQBFOZSA-N
MW377.47 g/mol
LogP4.70
Rot. Bonds4

About 3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione

3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione (PubChem CID 11474383) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione.

Molecular Properties

Compound Name3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione
PubChem CID11474383
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione
SMILESCc1noc(/C=C/c2ccccc2)c1N1COCN(c2ccccc2)C1=S
InChIInChI=1S/C21H19N3O2S/c1-16-20(19(26-22-16)13-12-17-8-4-2-5-9-17)24-15-25-14-23(21(24)27)18-10-6-3-7-11-18/h2-13H,14-15H2,1H3/b13-12+
InChIKeyVLISVKZZODWTKM-OUKQBFOZSA-N
XLogP4.70
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]iminomethyl]phenol
CID 135837267
3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine
CID 11475299
5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-amine
CID 102467999
5-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-amine
CID 3770179
(5Z)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one
CID 11258992
(3R)-N-cyclopentyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92724986
5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione
CID 71682830
2-methyl-5-[(E)-2-phenylethenyl]pyridine
CID 11095539
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
(3S)-N-benzyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92725019
6-butyl-4-methyl-3-[(E)-2-phenylethenyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 11850508
CID 70567885
CID 70567885

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione?
The IUPAC name of 3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione (CID 11474383) is 3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione.
What is the SMILES notation for 3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione?
The canonical SMILES for 3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione is Cc1noc(/C=C/c2ccccc2)c1N1COCN(c2ccccc2)C1=S.
What is the InChIKey of 3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione?
The InChIKey is VLISVKZZODWTKM-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-16-20(19(26-22-16)13-12-17-8-4-2-5-9-17)24-15-25-14-23(21(24)27)18-10-6-3-7-11-18/h2-13H,14-15H2,1H3/b13-12+.
What are the key properties of 3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione?
3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione has a molecular weight of 377.47 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-5-phenyl-1,3,5-oxadiazinane-4-thione is sourced from PubChem (CID 11474383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).