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

C17H17NO3S3 — CID 2157107

IUPAC4-(4-methylphenyl)sulfonyl-5-propylsulfanyl-2-thiophen-2-yl-1,3-oxazole
SMILESCCCSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO3S3/c1-3-10-23-17-16(18-15(21-17)14-5-4-11-22-14)24(19,20)13-8-6-12(2)7-9-13/h4-9,11H,3,10H2,1-2H3
InChIKeyBGYRLJMRSUXZNV-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.05
Rot. Bonds6

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

4-(4-methylphenyl)sulfonyl-5-propylsulfanyl-2-thiophen-2-yl-1,3-oxazole (PubChem CID 2157107) has the molecular formula C17H17NO3S3 and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-5-propylsulfanyl-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-5-propylsulfanyl-2-thiophen-2-yl-1,3-oxazole
PubChem CID2157107
Molecular FormulaC17H17NO3S3
Molecular Weight379.53 g/mol
Exact Mass379.04
IUPAC Name4-(4-methylphenyl)sulfonyl-5-propylsulfanyl-2-thiophen-2-yl-1,3-oxazole
SMILESCCCSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO3S3/c1-3-10-23-17-16(18-15(21-17)14-5-4-11-22-14)24(19,20)13-8-6-12(2)7-9-13/h4-9,11H,3,10H2,1-2H3
InChIKeyBGYRLJMRSUXZNV-UHFFFAOYSA-N
XLogP5.05
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.05
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-propylsulfanyl-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-5-propylsulfanyl-2-thiophen-2-yl-1,3-oxazole (CID 2157107) is 4-(4-methylphenyl)sulfonyl-5-propylsulfanyl-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-5-propylsulfanyl-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-5-propylsulfanyl-2-thiophen-2-yl-1,3-oxazole is CCCSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-5-propylsulfanyl-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is BGYRLJMRSUXZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S3/c1-3-10-23-17-16(18-15(21-17)14-5-4-11-22-14)24(19,20)13-8-6-12(2)7-9-13/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-5-propylsulfanyl-2-thiophen-2-yl-1,3-oxazole?
4-(4-methylphenyl)sulfonyl-5-propylsulfanyl-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 379.53 g/mol, XLogP of 5.05, 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-propylsulfanyl-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 2157107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).