4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole

C24H23N5O2S — CID 19092725

IUPAC4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole
SMILESCC(C)(C)c1csc(-c2cc3cc(COc4ccccc4Cc4nn[nH]n4)ccc3o2)n1
InChIInChI=1S/C24H23N5O2S/c1-24(2,3)21-14-32-23(25-21)20-11-17-10-15(8-9-19(17)31-20)13-30-18-7-5-4-6-16(18)12-22-26-28-29-27-22/h4-11,14H,12-13H2,1-3H3,(H,26,27,28,29)
InChIKeyRDKNZTPFGVOMAI-UHFFFAOYSA-N
MW445.55 g/mol
LogP5.54
Rot. Bonds6

About 4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole

4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole (PubChem CID 19092725) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole
PubChem CID19092725
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole
SMILESCC(C)(C)c1csc(-c2cc3cc(COc4ccccc4Cc4nn[nH]n4)ccc3o2)n1
InChIInChI=1S/C24H23N5O2S/c1-24(2,3)21-14-32-23(25-21)20-11-17-10-15(8-9-19(17)31-20)13-30-18-7-5-4-6-16(18)12-22-26-28-29-27-22/h4-11,14H,12-13H2,1-3H3,(H,26,27,28,29)
InChIKeyRDKNZTPFGVOMAI-UHFFFAOYSA-N
XLogP5.54
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole (CID 19092725) is 4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole is CC(C)(C)c1csc(-c2cc3cc(COc4ccccc4Cc4nn[nH]n4)ccc3o2)n1.
What is the InChIKey of 4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole?
The InChIKey is RDKNZTPFGVOMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-24(2,3)21-14-32-23(25-21)20-11-17-10-15(8-9-19(17)31-20)13-30-18-7-5-4-6-16(18)12-22-26-28-29-27-22/h4-11,14H,12-13H2,1-3H3,(H,26,27,28,29).
What are the key properties of 4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole?
4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole has a molecular weight of 445.55 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole is sourced from PubChem (CID 19092725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).