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

C25H23FN2O3S — CID 69045262

IUPAC1-[1-[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]propyl]azetidine-3-carboxylic acid
SMILESCCC(c1ccc(-c2cc3cc(Cc4nccs4)ccc3o2)c(F)c1)N1CC(C(=O)O)C1
InChIInChI=1S/C25H23FN2O3S/c1-2-21(28-13-18(14-28)25(29)30)16-4-5-19(20(26)11-16)23-12-17-9-15(3-6-22(17)31-23)10-24-27-7-8-32-24/h3-9,11-12,18,21H,2,10,13-14H2,1H3,(H,29,30)
InChIKeyOPCDSRQMKVTUEM-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.75
Rot. Bonds7

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

1-[1-[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]propyl]azetidine-3-carboxylic acid (PubChem CID 69045262) has the molecular formula C25H23FN2O3S and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[1-[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]propyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]propyl]azetidine-3-carboxylic acid
PubChem CID69045262
Molecular FormulaC25H23FN2O3S
Molecular Weight450.54 g/mol
Exact Mass450.14
IUPAC Name1-[1-[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]propyl]azetidine-3-carboxylic acid
SMILESCCC(c1ccc(-c2cc3cc(Cc4nccs4)ccc3o2)c(F)c1)N1CC(C(=O)O)C1
InChIInChI=1S/C25H23FN2O3S/c1-2-21(28-13-18(14-28)25(29)30)16-4-5-19(20(26)11-16)23-12-17-9-15(3-6-22(17)31-23)10-24-27-7-8-32-24/h3-9,11-12,18,21H,2,10,13-14H2,1H3,(H,29,30)
InChIKeyOPCDSRQMKVTUEM-UHFFFAOYSA-N
XLogP5.75
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]propyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[1-[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]propyl]azetidine-3-carboxylic acid (CID 69045262) is 1-[1-[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]propyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]propyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]propyl]azetidine-3-carboxylic acid is CCC(c1ccc(-c2cc3cc(Cc4nccs4)ccc3o2)c(F)c1)N1CC(C(=O)O)C1.
What is the InChIKey of 1-[1-[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]propyl]azetidine-3-carboxylic acid?
The InChIKey is OPCDSRQMKVTUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3S/c1-2-21(28-13-18(14-28)25(29)30)16-4-5-19(20(26)11-16)23-12-17-9-15(3-6-22(17)31-23)10-24-27-7-8-32-24/h3-9,11-12,18,21H,2,10,13-14H2,1H3,(H,29,30).
What are the key properties of 1-[1-[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]propyl]azetidine-3-carboxylic acid?
1-[1-[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]propyl]azetidine-3-carboxylic acid has a molecular weight of 450.54 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]propyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 69045262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).