5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole

C19H23NOS — CID 16727572

IUPAC5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3cccs3)nc2c1
InChIInChI=1S/C19H23NOS/c1-18(2,3)12-10-13(19(4,5)6)16-14(11-12)20-17(21-16)15-8-7-9-22-15/h7-11H,1-6H3
InChIKeyWLXKSBWMEODTTF-UHFFFAOYSA-N
MW313.47 g/mol
LogP6.15
Rot. Bonds1

About 5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole

5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole (PubChem CID 16727572) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole
PubChem CID16727572
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3cccs3)nc2c1
InChIInChI=1S/C19H23NOS/c1-18(2,3)12-10-13(19(4,5)6)16-14(11-12)20-17(21-16)15-8-7-9-22-15/h7-11H,1-6H3
InChIKeyWLXKSBWMEODTTF-UHFFFAOYSA-N
XLogP6.15
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.47
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole?
The IUPAC name of 5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole (CID 16727572) is 5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole.
What is the SMILES notation for 5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole?
The canonical SMILES for 5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole is CC(C)(C)c1cc(C(C)(C)C)c2oc(-c3cccs3)nc2c1.
What is the InChIKey of 5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole?
The InChIKey is WLXKSBWMEODTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-18(2,3)12-10-13(19(4,5)6)16-14(11-12)20-17(21-16)15-8-7-9-22-15/h7-11H,1-6H3.
What are the key properties of 5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole?
5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole has a molecular weight of 313.47 g/mol, XLogP of 6.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-2-thiophen-2-yl-1,3-benzoxazole is sourced from PubChem (CID 16727572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).