[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol

C23H21NO2S — CID 10714517

IUPAC[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
SMILESCc1ccc(Sc2ccccc2C2=N[C@@H](CO)[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C23H21NO2S/c1-16-11-13-18(14-12-16)27-21-10-6-5-9-19(21)23-24-20(15-25)22(26-23)17-7-3-2-4-8-17/h2-14,20,22,25H,15H2,1H3/t20-,22-/m0/s1
InChIKeyOKJDISNDZHVSIP-UNMCSNQZSA-N
MW375.49 g/mol
LogP5.03
Rot. Bonds5

About [(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol

[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol (PubChem CID 10714517) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is [(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
PubChem CID10714517
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
SMILESCc1ccc(Sc2ccccc2C2=N[C@@H](CO)[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C23H21NO2S/c1-16-11-13-18(14-12-16)27-21-10-6-5-9-19(21)23-24-20(15-25)22(26-23)17-7-3-2-4-8-17/h2-14,20,22,25H,15H2,1H3/t20-,22-/m0/s1
InChIKeyOKJDISNDZHVSIP-UNMCSNQZSA-N
XLogP5.03
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol with MolForge

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Related Compounds

2-(2-Methylsulfanylphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 14853174
2-(2-Ethylsulfanylphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 14853176
(4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 10064057
(4S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 15259252
(4S)-2-[2-(4-methylphenyl)sulfinylphenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 21626135
(4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 134959829
(S)-4-Phenyl-2-(2-((S)-p-tolylsulfinyl)phenyl)-4,5-dihydrooxazole
CID 138550917
(4S)-4-tert-butyl-2-[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 138551016
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyl-oxazole-d3
CID 9862454
(4S,5R)-4-(Fluoromethyl)-5-[4-(methylthio)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11001103
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyloxazole
CID 11088910
4-(Fluoromethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 14597701

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The IUPAC name of [(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol (CID 10714517) is [(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol.
What is the SMILES notation for [(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The canonical SMILES for [(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol is Cc1ccc(Sc2ccccc2C2=N[C@@H](CO)[C@H](c3ccccc3)O2)cc1.
What is the InChIKey of [(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The InChIKey is OKJDISNDZHVSIP-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-16-11-13-18(14-12-16)27-21-10-6-5-9-19(21)23-24-20(15-25)22(26-23)17-7-3-2-4-8-17/h2-14,20,22,25H,15H2,1H3/t20-,22-/m0/s1.
What are the key properties of [(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol?
[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol has a molecular weight of 375.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 10714517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).