5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole

C20H21NO3S2 — CID 2156983

IUPAC5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole
SMILESCC[C@H](C)Sc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO3S2/c1-4-15(3)25-20-19(21-18(24-20)16-8-6-5-7-9-16)26(22,23)17-12-10-14(2)11-13-17/h5-13,15H,4H2,1-3H3/t15-/m0/s1
InChIKeyRJWMYIDTLBFGFP-HNNXBMFYSA-N
MW387.53 g/mol
LogP5.37
Rot. Bonds6

About 5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole

5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole (PubChem CID 2156983) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole
PubChem CID2156983
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC Name5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole
SMILESCC[C@H](C)Sc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO3S2/c1-4-15(3)25-20-19(21-18(24-20)16-8-6-5-7-9-16)26(22,23)17-12-10-14(2)11-13-17/h5-13,15H,4H2,1-3H3/t15-/m0/s1
InChIKeyRJWMYIDTLBFGFP-HNNXBMFYSA-N
XLogP5.37
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2S)-butan-2-yl]sulfanyl-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole
CID 2157014
5-butan-2-ylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 18553442
5-[(2R)-butan-2-yl]sulfanyl-4-(4-fluorophenyl)sulfonyl-2-phenyl-1,3-oxazole
CID 2156995
4-(benzenesulfonyl)-5-ethylsulfanyl-2-phenyl-1,3-oxazole
CID 751371
4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 1300376
4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 2960978
4-(4-chlorophenyl)sulfonyl-5-ethylsulfanyl-2-(4-methylphenyl)-1,3-oxazole
CID 2157080
4-(4-methylphenyl)sulfonyl-2-phenyl-5-propylsulfonyl-1,3-oxazole
CID 167344228
5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole
CID 2147170
2-[[4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone
CID 2157069
5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 2157066
4-(benzenesulfonyl)-2-(4-methoxyphenyl)-5-methylsulfanyl-1,3-oxazole
CID 8721893

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
The IUPAC name of 5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole (CID 2156983) is 5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole.
What is the SMILES notation for 5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
The canonical SMILES for 5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole is CC[C@H](C)Sc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
The InChIKey is RJWMYIDTLBFGFP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21NO3S2/c1-4-15(3)25-20-19(21-18(24-20)16-8-6-5-7-9-16)26(22,23)17-12-10-14(2)11-13-17/h5-13,15H,4H2,1-3H3/t15-/m0/s1.
What are the key properties of 5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole has a molecular weight of 387.53 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole is sourced from PubChem (CID 2156983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).