4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole

C22H24N2OS — CID 167294356

IUPAC4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc(CC(C)(C)c2cccc3ocnc23)c2scnc12
InChIInChI=1S/C22H24N2OS/c1-21(2,3)15-10-9-14(20-19(15)24-13-26-20)11-22(4,5)16-7-6-8-17-18(16)23-12-25-17/h6-10,12-13H,11H2,1-5H3
InChIKeyIJHDDCJYVCQDKP-UHFFFAOYSA-N
MW364.51 g/mol
LogP6.26
Rot. Bonds3

About 4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole

4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole (PubChem CID 167294356) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is 4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole
PubChem CID167294356
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc(CC(C)(C)c2cccc3ocnc23)c2scnc12
InChIInChI=1S/C22H24N2OS/c1-21(2,3)15-10-9-14(20-19(15)24-13-26-20)11-22(4,5)16-7-6-8-17-18(16)23-12-25-17/h6-10,12-13H,11H2,1-5H3
InChIKeyIJHDDCJYVCQDKP-UHFFFAOYSA-N
XLogP6.26
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole?
The IUPAC name of 4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole (CID 167294356) is 4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole?
The canonical SMILES for 4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole is CC(C)(C)c1ccc(CC(C)(C)c2cccc3ocnc23)c2scnc12.
What is the InChIKey of 4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole?
The InChIKey is IJHDDCJYVCQDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-21(2,3)15-10-9-14(20-19(15)24-13-26-20)11-22(4,5)16-7-6-8-17-18(16)23-12-25-17/h6-10,12-13H,11H2,1-5H3.
What are the key properties of 4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole?
4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole has a molecular weight of 364.51 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-tert-butyl-1,3-benzothiazol-7-yl)-2-methylpropan-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 167294356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).