phenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione

C24H24N2O2S — CID 89294412

IUPACphenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione
SMILESC=C(c1ccccc1)C1COC(CCCC2=NC(C(=S)c3ccccc3)CO2)=N1
InChIInChI=1S/C24H24N2O2S/c1-17(18-9-4-2-5-10-18)20-15-27-22(25-20)13-8-14-23-26-21(16-28-23)24(29)19-11-6-3-7-12-19/h2-7,9-12,20-21H,1,8,13-16H2
InChIKeyHHSXFAYSUOKQEQ-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.88
Rot. Bonds8

About phenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione

phenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione (PubChem CID 89294412) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is phenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione.

Molecular Properties

Compound Namephenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione
PubChem CID89294412
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Namephenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione
SMILESC=C(c1ccccc1)C1COC(CCCC2=NC(C(=S)c3ccccc3)CO2)=N1
InChIInChI=1S/C24H24N2O2S/c1-17(18-9-4-2-5-10-18)20-15-27-22(25-20)13-8-14-23-26-21(16-28-23)24(29)19-11-6-3-7-12-19/h2-7,9-12,20-21H,1,8,13-16H2
InChIKeyHHSXFAYSUOKQEQ-UHFFFAOYSA-N
XLogP4.88
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione?
The IUPAC name of phenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione (CID 89294412) is phenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione.
What is the SMILES notation for phenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione?
The canonical SMILES for phenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione is C=C(c1ccccc1)C1COC(CCCC2=NC(C(=S)c3ccccc3)CO2)=N1.
What is the InChIKey of phenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione?
The InChIKey is HHSXFAYSUOKQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-17(18-9-4-2-5-10-18)20-15-27-22(25-20)13-8-14-23-26-21(16-28-23)24(29)19-11-6-3-7-12-19/h2-7,9-12,20-21H,1,8,13-16H2.
What are the key properties of phenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione?
phenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione has a molecular weight of 404.54 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[2-[3-[4-(1-phenylethenyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]methanethione is sourced from PubChem (CID 89294412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).