2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid

C21H17N3O3S — CID 11661112

IUPAC2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(-c3cnn(Cc4ccccc4)c3)cc2)n1
InChIInChI=1S/C21H17N3O3S/c25-21(26)19-14-28-20(23-19)13-27-18-8-6-16(7-9-18)17-10-22-24(12-17)11-15-4-2-1-3-5-15/h1-10,12,14H,11,13H2,(H,25,26)
InChIKeyKMLHDKXLXVCXBI-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.33
Rot. Bonds7

About 2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11661112) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11661112
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(-c3cnn(Cc4ccccc4)c3)cc2)n1
InChIInChI=1S/C21H17N3O3S/c25-21(26)19-14-28-20(23-19)13-27-18-8-6-16(7-9-18)17-10-22-24(12-17)11-15-4-2-1-3-5-15/h1-10,12,14H,11,13H2,(H,25,26)
InChIKeyKMLHDKXLXVCXBI-UHFFFAOYSA-N
XLogP4.33
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (CID 11661112) is 2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(COc2ccc(-c3cnn(Cc4ccccc4)c3)cc2)n1.
What is the InChIKey of 2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KMLHDKXLXVCXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-21(26)19-14-28-20(23-19)13-27-18-8-6-16(7-9-18)17-10-22-24(12-17)11-15-4-2-1-3-5-15/h1-10,12,14H,11,13H2,(H,25,26).
What are the key properties of 2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11661112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).