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

C23H23FN2O2S — CID 151381456

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

1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 151381456) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 151381456
• Molecular Formula: C23H23FN2O2S
• Molecular Weight: 410.51 g/mol
• Exact Mass: 410.15
• IUPAC Name: 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: CC(C)c1ccc(-c2cnc(-c3ccc(CN4CC(C(=O)O)C4)cc3)s2)cc1F
• InChI: InChI=1S/C23H23FN2O2S/c1-14(2)19-8-7-17(9-20(19)24)21-10-25-22(29-21)16-5-3-15(4-6-16)11-26-12-18(13-26)23(27)28/h3-10,14,18H,11-13H2,1-2H3,(H,27,28)
• InChIKey: OSMQIOLMKIZIGM-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.51
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 151381456) is 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CC(C)c1ccc(-c2cnc(-c3ccc(CN4CC(C(=O)O)C4)cc3)s2)cc1F.

What is the InChIKey of 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is OSMQIOLMKIZIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c1-14(2)19-8-7-17(9-20(19)24)21-10-25-22(29-21)16-5-3-15(4-6-16)11-26-12-18(13-26)23(27)28/h3-10,14,18H,11-13H2,1-2H3,(H,27,28).

What are the key properties of 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 410.51 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 151381456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).