5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole

C23H25NOS — CID 126672653

IUPAC5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole
SMILESCC(C)(C)c1nc2cc(CC(C)(C)c3coc4ccccc34)ccc2s1
InChIInChI=1S/C23H25NOS/c1-22(2,3)21-24-18-12-15(10-11-20(18)26-21)13-23(4,5)17-14-25-19-9-7-6-8-16(17)19/h6-12,14H,13H2,1-5H3
InChIKeyGJMACYWDVFZJRJ-UHFFFAOYSA-N
MW363.53 g/mol
LogP6.86
Rot. Bonds3

About 5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole

5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole (PubChem CID 126672653) has the molecular formula C23H25NOS and a molecular weight of 363.53 g/mol. Its IUPAC name is 5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole
PubChem CID126672653
Molecular FormulaC23H25NOS
Molecular Weight363.53 g/mol
Exact Mass363.17
IUPAC Name5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole
SMILESCC(C)(C)c1nc2cc(CC(C)(C)c3coc4ccccc34)ccc2s1
InChIInChI=1S/C23H25NOS/c1-22(2,3)21-24-18-12-15(10-11-20(18)26-21)13-23(4,5)17-14-25-19-9-7-6-8-16(17)19/h6-12,14H,13H2,1-5H3
InChIKeyGJMACYWDVFZJRJ-UHFFFAOYSA-N
XLogP6.86
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole?
The IUPAC name of 5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole (CID 126672653) is 5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole.
What is the SMILES notation for 5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole?
The canonical SMILES for 5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole is CC(C)(C)c1nc2cc(CC(C)(C)c3coc4ccccc34)ccc2s1.
What is the InChIKey of 5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole?
The InChIKey is GJMACYWDVFZJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NOS/c1-22(2,3)21-24-18-12-15(10-11-20(18)26-21)13-23(4,5)17-14-25-19-9-7-6-8-16(17)19/h6-12,14H,13H2,1-5H3.
What are the key properties of 5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole?
5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole has a molecular weight of 363.53 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole is sourced from PubChem (CID 126672653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).