1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C23H19FN2O3S — CID 24850409

IUPAC1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5nccs5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C23H19FN2O3S/c24-19-8-15(11-26-12-17(13-26)23(27)28)1-3-18(19)21-10-16-7-14(2-4-20(16)29-21)9-22-25-5-6-30-22/h1-8,10,17H,9,11-13H2,(H,27,28)
InChIKeyGZKPBGBIPLFTER-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.80
Rot. Bonds6

About 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 24850409) has the molecular formula C23H19FN2O3S and a molecular weight of 422.48 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID24850409
Molecular FormulaC23H19FN2O3S
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC Name1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5nccs5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C23H19FN2O3S/c24-19-8-15(11-26-12-17(13-26)23(27)28)1-3-18(19)21-10-16-7-14(2-4-20(16)29-21)9-22-25-5-6-30-22/h1-8,10,17H,9,11-13H2,(H,27,28)
InChIKeyGZKPBGBIPLFTER-UHFFFAOYSA-N
XLogP4.80
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 24850409) is 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5nccs5)ccc4o3)c(F)c2)C1.
What is the InChIKey of 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is GZKPBGBIPLFTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S/c24-19-8-15(11-26-12-17(13-26)23(27)28)1-3-18(19)21-10-16-7-14(2-4-20(16)29-21)9-22-25-5-6-30-22/h1-8,10,17H,9,11-13H2,(H,27,28).
What are the key properties of 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 422.48 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 24850409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).