4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole

C21H17NO3S3 — CID 4318974

IUPAC4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole
SMILESCC(Sc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NO3S3/c1-15(16-9-4-2-5-10-16)27-21-20(22-19(25-21)18-13-8-14-26-18)28(23,24)17-11-6-3-7-12-17/h2-15H,1H3
InChIKeyVBYFYQRIHFTGDV-UHFFFAOYSA-N
MW427.57 g/mol
LogP6.09
Rot. Bonds6

About 4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole

4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole (PubChem CID 4318974) has the molecular formula C21H17NO3S3 and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole
PubChem CID4318974
Molecular FormulaC21H17NO3S3
Molecular Weight427.57 g/mol
Exact Mass427.04
IUPAC Name4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole
SMILESCC(Sc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NO3S3/c1-15(16-9-4-2-5-10-16)27-21-20(22-19(25-21)18-13-8-14-26-18)28(23,24)17-11-6-3-7-12-17/h2-15H,1H3
InChIKeyVBYFYQRIHFTGDV-UHFFFAOYSA-N
XLogP6.09
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole (CID 4318974) is 4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole is CC(Sc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is VBYFYQRIHFTGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S3/c1-15(16-9-4-2-5-10-16)27-21-20(22-19(25-21)18-13-8-14-26-18)28(23,24)17-11-6-3-7-12-17/h2-15H,1H3.
What are the key properties of 4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole?
4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 427.57 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 4318974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).