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

C22H19NO3S3 — CID 3522567

IUPAC4-(4-methylphenyl)sulfonyl-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SC(C)c2ccccc2)cc1
InChIInChI=1S/C22H19NO3S3/c1-15-10-12-18(13-11-15)29(24,25)21-22(26-20(23-21)19-9-6-14-27-19)28-16(2)17-7-4-3-5-8-17/h3-14,16H,1-2H3
InChIKeyKVSFYHPIHNXQJP-UHFFFAOYSA-N
MW441.60 g/mol
LogP6.40
Rot. Bonds6

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

4-(4-methylphenyl)sulfonyl-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole (PubChem CID 3522567) has the molecular formula C22H19NO3S3 and a molecular weight of 441.60 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole
PubChem CID3522567
Molecular FormulaC22H19NO3S3
Molecular Weight441.60 g/mol
Exact Mass441.05
IUPAC Name4-(4-methylphenyl)sulfonyl-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SC(C)c2ccccc2)cc1
InChIInChI=1S/C22H19NO3S3/c1-15-10-12-18(13-11-15)29(24,25)21-22(26-20(23-21)19-9-6-14-27-19)28-16(2)17-7-4-3-5-8-17/h3-14,16H,1-2H3
InChIKeyKVSFYHPIHNXQJP-UHFFFAOYSA-N
XLogP6.40
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole (CID 3522567) is 4-(4-methylphenyl)sulfonyl-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole is Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SC(C)c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is KVSFYHPIHNXQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S3/c1-15-10-12-18(13-11-15)29(24,25)21-22(26-20(23-21)19-9-6-14-27-19)28-16(2)17-7-4-3-5-8-17/h3-14,16H,1-2H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole?
4-(4-methylphenyl)sulfonyl-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 441.60 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-5-(1-phenylethylsulfanyl)-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 3522567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).