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

C23H23FN2O2S2 — CID 176999930

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

1-[[2-fluoro-4-[5-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 176999930) has the molecular formula C23H23FN2O2S2 and a molecular weight of 442.58 g/mol. Its IUPAC name is 1-[[2-fluoro-4-[5-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-fluoro-4-[5-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 176999930
• Molecular Formula: C23H23FN2O2S2
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.12
• IUPAC Name: 1-[[2-fluoro-4-[5-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: CC(C)Sc1ccc(-c2cnc(-c3ccc(CN4CC(C(=O)O)C4)c(F)c3)s2)cc1
• InChI: InChI=1S/C23H23FN2O2S2/c1-14(2)29-19-7-5-15(6-8-19)21-10-25-22(30-21)16-3-4-17(20(24)9-16)11-26-12-18(13-26)23(27)28/h3-10,14,18H,11-13H2,1-2H3,(H,27,28)
• InChIKey: ALPJMWBYVOGCGW-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.58
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[[2-fluoro-4-[5-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 176999930) is 1-[[2-fluoro-4-[5-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[[2-fluoro-4-[5-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CC(C)Sc1ccc(-c2cnc(-c3ccc(CN4CC(C(=O)O)C4)c(F)c3)s2)cc1.

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

The InChIKey is ALPJMWBYVOGCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S2/c1-14(2)29-19-7-5-15(6-8-19)21-10-25-22(30-21)16-3-4-17(20(24)9-16)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-[[2-fluoro-4-[5-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[2-fluoro-4-[5-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 442.58 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-fluoro-4-[5-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176999930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).