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

C19H18ClNO3S2 — CID 2157014

IUPAC5-[(2S)-butan-2-yl]sulfanyl-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole
SMILESCC[C@H](C)Sc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO3S2/c1-3-13(2)25-19-18(21-17(24-19)14-7-5-4-6-8-14)26(22,23)16-11-9-15(20)10-12-16/h4-13H,3H2,1-2H3/t13-/m0/s1
InChIKeyHKZSKZFTJMPQAK-ZDUSSCGKSA-N
MW407.94 g/mol
LogP5.72
Rot. Bonds6

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

5-[(2S)-butan-2-yl]sulfanyl-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole (PubChem CID 2157014) has the molecular formula C19H18ClNO3S2 and a molecular weight of 407.94 g/mol. Its IUPAC name is 5-[(2S)-butan-2-yl]sulfanyl-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name5-[(2S)-butan-2-yl]sulfanyl-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole
PubChem CID2157014
Molecular FormulaC19H18ClNO3S2
Molecular Weight407.94 g/mol
Exact Mass407.04
IUPAC Name5-[(2S)-butan-2-yl]sulfanyl-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole
SMILESCC[C@H](C)Sc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO3S2/c1-3-13(2)25-19-18(21-17(24-19)14-7-5-4-6-8-14)26(22,23)16-11-9-15(20)10-12-16/h4-13H,3H2,1-2H3/t13-/m0/s1
InChIKeyHKZSKZFTJMPQAK-ZDUSSCGKSA-N
XLogP5.72
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.94
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole
CID 2156983
5-[(2R)-butan-2-yl]sulfanyl-4-(4-fluorophenyl)sulfonyl-2-phenyl-1,3-oxazole
CID 2156995
5-butan-2-ylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 18553442
4-(benzenesulfonyl)-5-ethylsulfanyl-2-phenyl-1,3-oxazole
CID 751371
4-(4-chlorophenyl)sulfonyl-5-ethylsulfanyl-2-(4-methylphenyl)-1,3-oxazole
CID 2157080
4-(benzenesulfonyl)-N-butan-2-yl-2-(4-chlorophenyl)-1,3-oxazol-5-amine
CID 3446936
2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 2157004
4-(4-chlorophenyl)sulfonyl-2-phenyl-N-(1-phenylethyl)-1,3-oxazol-5-amine
CID 18825331
N-(4-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine
CID 18825648
4-(4-chlorophenyl)sulfonyl-5-ethylsulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 167344308
4-(benzenesulfonyl)-2-(4-methoxyphenyl)-5-methylsulfanyl-1,3-oxazole
CID 8721893
2-[[4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide
CID 2157075

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-butan-2-yl]sulfanyl-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole?
The IUPAC name of 5-[(2S)-butan-2-yl]sulfanyl-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole (CID 2157014) is 5-[(2S)-butan-2-yl]sulfanyl-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole.
What is the SMILES notation for 5-[(2S)-butan-2-yl]sulfanyl-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole?
The canonical SMILES for 5-[(2S)-butan-2-yl]sulfanyl-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole is CC[C@H](C)Sc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-[(2S)-butan-2-yl]sulfanyl-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole?
The InChIKey is HKZSKZFTJMPQAK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18ClNO3S2/c1-3-13(2)25-19-18(21-17(24-19)14-7-5-4-6-8-14)26(22,23)16-11-9-15(20)10-12-16/h4-13H,3H2,1-2H3/t13-/m0/s1.
What are the key properties of 5-[(2S)-butan-2-yl]sulfanyl-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole?
5-[(2S)-butan-2-yl]sulfanyl-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole has a molecular weight of 407.94 g/mol, XLogP of 5.72, 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-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole is sourced from PubChem (CID 2157014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).