(4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole

C21H19NOS — CID 100954891

IUPAC(4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole
SMILESC1=CC(C2=N[C@@H](Cc3ccccc3)CO2)C(Sc2ccccc2)=C1
InChIInChI=1S/C21H19NOS/c1-3-8-16(9-4-1)14-17-15-23-21(22-17)19-12-7-13-20(19)24-18-10-5-2-6-11-18/h1-13,17,19H,14-15H2/t17-,19?/m0/s1
InChIKeyGDYFVBPLCWIHFJ-KKFHFHRHSA-N
MW333.46 g/mol
LogP4.89
Rot. Bonds5

About (4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole

(4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole (PubChem CID 100954891) has the molecular formula C21H19NOS and a molecular weight of 333.46 g/mol. Its IUPAC name is (4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole
PubChem CID100954891
Molecular FormulaC21H19NOS
Molecular Weight333.46 g/mol
Exact Mass333.12
IUPAC Name(4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole
SMILESC1=CC(C2=N[C@@H](Cc3ccccc3)CO2)C(Sc2ccccc2)=C1
InChIInChI=1S/C21H19NOS/c1-3-8-16(9-4-1)14-17-15-23-21(22-17)19-12-7-13-20(19)24-18-10-5-2-6-11-18/h1-13,17,19H,14-15H2/t17-,19?/m0/s1
InChIKeyGDYFVBPLCWIHFJ-KKFHFHRHSA-N
XLogP4.89
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-benzyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 57815561
(s)-2,4-Dibenzyloxazoline
CID 13049262
4-Methoxymethyl-5-phenyl-2-(1-phenylthio-ethyl)-4,5-dihydro-oxazole
CID 586174
2-[Phenyl(phenylsulfanyl)methyl]-4,5-dihydro-1,3-oxazole
CID 14940021
Oxazole, 4,5-dihydro-4-phenyl-2-(2-thienylmethyl)-, (R)-
CID 10977663
2,4-Dibenzyl-4,5-dihydro-1,3-oxazole
CID 13049261
4-Benzyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 13435837
[2-[3-[4-(Benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione
CID 59280765
[2-[[4-(Benzenecarbonothioyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanethione
CID 59280778
(4R)-4-phenyl-2-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole
CID 59919099
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
(4R)-2,4-dibenzyl-4,5-dihydro-1,3-oxazole
CID 139716116

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole (CID 100954891) is (4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole is C1=CC(C2=N[C@@H](Cc3ccccc3)CO2)C(Sc2ccccc2)=C1.
What is the InChIKey of (4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole?
The InChIKey is GDYFVBPLCWIHFJ-KKFHFHRHSA-N. The full InChI is InChI=1S/C21H19NOS/c1-3-8-16(9-4-1)14-17-15-23-21(22-17)19-12-7-13-20(19)24-18-10-5-2-6-11-18/h1-13,17,19H,14-15H2/t17-,19?/m0/s1.
What are the key properties of (4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole?
(4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole has a molecular weight of 333.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 100954891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).