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

C25H23FN2O3S — CID 58415291

IUPACethyl 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccc(-c3cc4cc(Cc5nccs5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C25H23FN2O3S/c1-2-30-25(29)19-14-28(15-19)13-17-3-5-20(21(26)10-17)23-12-18-9-16(4-6-22(18)31-23)11-24-27-7-8-32-24/h3-10,12,19H,2,11,13-15H2,1H3
InChIKeyQLBUJNUKGQBLLO-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.28
Rot. Bonds7

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

ethyl 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate (PubChem CID 58415291) has the molecular formula C25H23FN2O3S and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate
PubChem CID58415291
Molecular FormulaC25H23FN2O3S
Molecular Weight450.54 g/mol
Exact Mass450.14
IUPAC Nameethyl 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccc(-c3cc4cc(Cc5nccs5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C25H23FN2O3S/c1-2-30-25(29)19-14-28(15-19)13-17-3-5-20(21(26)10-17)23-12-18-9-16(4-6-22(18)31-23)11-24-27-7-8-32-24/h3-10,12,19H,2,11,13-15H2,1H3
InChIKeyQLBUJNUKGQBLLO-UHFFFAOYSA-N
XLogP5.28
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of ethyl 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate (CID 58415291) is ethyl 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate is CCOC(=O)C1CN(Cc2ccc(-c3cc4cc(Cc5nccs5)ccc4o3)c(F)c2)C1.
What is the InChIKey of ethyl 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate?
The InChIKey is QLBUJNUKGQBLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3S/c1-2-30-25(29)19-14-28(15-19)13-17-3-5-20(21(26)10-17)23-12-18-9-16(4-6-22(18)31-23)11-24-27-7-8-32-24/h3-10,12,19H,2,11,13-15H2,1H3.
What are the key properties of ethyl 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate?
ethyl 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-fluoro-4-[5-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 58415291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).