2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]amino]propanoic acid

C₂₁H₁₇Cl₂F₃N₂O₂S — CID 156849055

About 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]amino]propanoic acid

2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156849055) has the molecular formula C₂₁H₁₇Cl₂F₃N₂O₂S and a molecular weight of 489.35 g/mol. Its IUPAC name is 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]amino]propanoic acid
• PubChem CID: 156849055
• Molecular Formula: C₂₁H₁₇Cl₂F₃N₂O₂S
• Molecular Weight: 489.35 g/mol
• Exact Mass: 488.03
• IUPAC Name: 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]amino]propanoic acid
• SMILES: O=C(O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(F)(F)F)s1)Cc1ccccc1
• InChI: InChI=1S/C21H17Cl2F3N2O2S/c22-15-7-6-13(9-16(15)23)18-17(10-21(24,25)26)31-20(28-18)27-11-14(19(29)30)8-12-4-2-1-3-5-12/h1-7,9,14H,8,10-11H2,(H,27,28)(H,29,30)
• InChIKey: DZQBDFVVXMNYFP-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.35
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]amino]propanoic acid?

The IUPAC name of 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 156849055) is 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]amino]propanoic acid.

What is the SMILES notation for 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]amino]propanoic acid?

The canonical SMILES for 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]amino]propanoic acid is O=C(O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(F)(F)F)s1)Cc1ccccc1.

What is the InChIKey of 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]amino]propanoic acid?

The InChIKey is DZQBDFVVXMNYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O2S/c22-15-7-6-13(9-16(15)23)18-17(10-21(24,25)26)31-20(28-18)27-11-14(19(29)30)8-12-4-2-1-3-5-12/h1-7,9,14H,8,10-11H2,(H,27,28)(H,29,30).

What are the key properties of 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]amino]propanoic acid?

2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 489.35 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156849055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156849055 — identifiers, structure, computed properties (public domain)

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