(4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole

C24H23NOS2 — CID 102215893

IUPAC(4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole
SMILESc1ccc(C[C@H]2COC(CC(Sc3ccccc3)Sc3ccccc3)=N2)cc1
InChIInChI=1S/C24H23NOS2/c1-4-10-19(11-5-1)16-20-18-26-23(25-20)17-24(27-21-12-6-2-7-13-21)28-22-14-8-3-9-15-22/h1-15,20,24H,16-18H2/t20-/m0/s1
InChIKeyWMSSCOYONBPMKS-FQEVSTJZSA-N
MW405.59 g/mol
LogP6.33
Rot. Bonds8

About (4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole

(4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole (PubChem CID 102215893) has the molecular formula C24H23NOS2 and a molecular weight of 405.59 g/mol. Its IUPAC name is (4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole
PubChem CID102215893
Molecular FormulaC24H23NOS2
Molecular Weight405.59 g/mol
Exact Mass405.12
IUPAC Name(4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole
SMILESc1ccc(C[C@H]2COC(CC(Sc3ccccc3)Sc3ccccc3)=N2)cc1
InChIInChI=1S/C24H23NOS2/c1-4-10-19(11-5-1)16-20-18-26-23(25-20)17-24(27-21-12-6-2-7-13-21)28-22-14-8-3-9-15-22/h1-15,20,24H,16-18H2/t20-/m0/s1
InChIKeyWMSSCOYONBPMKS-FQEVSTJZSA-N
XLogP6.33
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[Phenyl(phenylsulfanyl)methyl]-4,5-dihydro-1,3-oxazole
CID 14940021
[4-[(3,6-Diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-lambda4-sulfane;ethane;propane
CID 142013264
(4S)-4-benzyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 10903968
CID 10907680
CID 10907680
CID 10907681
CID 10907681
(4S)-4-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole
CID 10935912
(4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole
CID 10936328
(4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 11056095
[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane
CID 100954886
(4S)-4-benzyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole
CID 100954891
(4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole
CID 101265563
(4S)-4-benzyl-2-(1,3-dithian-2-yl)-4,5-dihydro-1,3-oxazole
CID 101775473

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole (CID 102215893) is (4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole is c1ccc(C[C@H]2COC(CC(Sc3ccccc3)Sc3ccccc3)=N2)cc1.
What is the InChIKey of (4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is WMSSCOYONBPMKS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23NOS2/c1-4-10-19(11-5-1)16-20-18-26-23(25-20)17-24(27-21-12-6-2-7-13-21)28-22-14-8-3-9-15-22/h1-15,20,24H,16-18H2/t20-/m0/s1.
What are the key properties of (4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 405.59 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2-[2,2-bis(phenylsulfanyl)ethyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 102215893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).