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

C18H19NO5S3 — CID 23605503

IUPAC4-(4-methylphenyl)sulfonyl-5-(2-methylpropylsulfonyl)-2-thiophen-2-yl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2S(=O)(=O)CC(C)C)cc1
InChIInChI=1S/C18H19NO5S3/c1-12(2)11-26(20,21)18-17(19-16(24-18)15-5-4-10-25-15)27(22,23)14-8-6-13(3)7-9-14/h4-10,12H,11H2,1-3H3
InChIKeySZVKBAFMXAPKMZ-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.97
Rot. Bonds6

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

4-(4-methylphenyl)sulfonyl-5-(2-methylpropylsulfonyl)-2-thiophen-2-yl-1,3-oxazole (PubChem CID 23605503) has the molecular formula C18H19NO5S3 and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-5-(2-methylpropylsulfonyl)-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-5-(2-methylpropylsulfonyl)-2-thiophen-2-yl-1,3-oxazole
PubChem CID23605503
Molecular FormulaC18H19NO5S3
Molecular Weight425.55 g/mol
Exact Mass425.04
IUPAC Name4-(4-methylphenyl)sulfonyl-5-(2-methylpropylsulfonyl)-2-thiophen-2-yl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2S(=O)(=O)CC(C)C)cc1
InChIInChI=1S/C18H19NO5S3/c1-12(2)11-26(20,21)18-17(19-16(24-18)15-5-4-10-25-15)27(22,23)14-8-6-13(3)7-9-14/h4-10,12H,11H2,1-3H3
InChIKeySZVKBAFMXAPKMZ-UHFFFAOYSA-N
XLogP3.97
TPSA94.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-5-(2-methylpropylsulfonyl)-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-5-(2-methylpropylsulfonyl)-2-thiophen-2-yl-1,3-oxazole (CID 23605503) is 4-(4-methylphenyl)sulfonyl-5-(2-methylpropylsulfonyl)-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-5-(2-methylpropylsulfonyl)-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-5-(2-methylpropylsulfonyl)-2-thiophen-2-yl-1,3-oxazole is Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2S(=O)(=O)CC(C)C)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-5-(2-methylpropylsulfonyl)-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is SZVKBAFMXAPKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S3/c1-12(2)11-26(20,21)18-17(19-16(24-18)15-5-4-10-25-15)27(22,23)14-8-6-13(3)7-9-14/h4-10,12H,11H2,1-3H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-5-(2-methylpropylsulfonyl)-2-thiophen-2-yl-1,3-oxazole?
4-(4-methylphenyl)sulfonyl-5-(2-methylpropylsulfonyl)-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 425.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-5-(2-methylpropylsulfonyl)-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 23605503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).