1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C26H27ClF3N3O5S — CID 66981908

About 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 66981908) has the molecular formula C26H27ClF3N3O5S and a molecular weight of 586.03 g/mol. Its IUPAC name is 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 66981908
• Molecular Formula: C26H27ClF3N3O5S
• Molecular Weight: 586.03 g/mol
• Exact Mass: 585.13
• IUPAC Name: 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26ClN3O3S.C2HF3O2/c1-4-18-16(11-28-12-17(13-28)24(29)30)6-5-7-19(18)22-26-23(32-27-22)15-8-9-21(20(25)10-15)31-14(2)3;3-2(4,5)1(6)7/h5-10,14,17H,4,11-13H2,1-3H3,(H,29,30);(H,6,7)
• InChIKey: BRGNYZVCCBMNAH-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.03
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 66981908) is 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is BRGNYZVCCBMNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S.C2HF3O2/c1-4-18-16(11-28-12-17(13-28)24(29)30)6-5-7-19(18)22-26-23(32-27-22)15-8-9-21(20(25)10-15)31-14(2)3;3-2(4,5)1(6)7/h5-10,14,17H,4,11-13H2,1-3H3,(H,29,30);(H,6,7).

What are the key properties of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 586.03 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66981908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).