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

C25H28N2O2S — CID 150020003

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

1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 150020003) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 150020003
• Molecular Formula: C25H28N2O2S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.19
• IUPAC Name: 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: CCc1cc(CN2CC(C(=O)O)C2)ccc1-c1ncc(-c2ccc(C(C)C)cc2)s1
• InChI: InChI=1S/C25H28N2O2S/c1-4-18-11-17(13-27-14-21(15-27)25(28)29)5-10-22(18)24-26-12-23(30-24)20-8-6-19(7-9-20)16(2)3/h5-12,16,21H,4,13-15H2,1-3H3,(H,28,29)
• InChIKey: DFBGYZAXTDYOLK-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 150020003) is 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCc1cc(CN2CC(C(=O)O)C2)ccc1-c1ncc(-c2ccc(C(C)C)cc2)s1.

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

The InChIKey is DFBGYZAXTDYOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-4-18-11-17(13-27-14-21(15-27)25(28)29)5-10-22(18)24-26-12-23(30-24)20-8-6-19(7-9-20)16(2)3/h5-12,16,21H,4,13-15H2,1-3H3,(H,28,29).

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

1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 420.58 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-ethyl-4-[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 150020003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).