2-amino-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

C14H18F3N3O5S — CID 167892729

About 2-amino-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

2-amino-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (PubChem CID 167892729) has the molecular formula C14H18F3N3O5S and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-amino-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-amino-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
• PubChem CID: 167892729
• Molecular Formula: C14H18F3N3O5S
• Molecular Weight: 397.38 g/mol
• Exact Mass: 397.09
• IUPAC Name: 2-amino-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
• SMILES: CC(O)(C(N)C(=O)Nc1cc(N2CCCS2(=O)=O)ccc1O)C(F)(F)F
• InChI: InChI=1S/C14H18F3N3O5S/c1-13(23,14(15,16)17)11(18)12(22)19-9-7-8(3-4-10(9)21)20-5-2-6-26(20,24)25/h3-4,7,11,21,23H,2,5-6,18H2,1H3,(H,19,22)
• InChIKey: DUGAKHMJYMRCCG-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.38
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?

The IUPAC name of 2-amino-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (CID 167892729) is 2-amino-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.

What is the SMILES notation for 2-amino-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?

The canonical SMILES for 2-amino-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is CC(O)(C(N)C(=O)Nc1cc(N2CCCS2(=O)=O)ccc1O)C(F)(F)F.

What is the InChIKey of 2-amino-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?

The InChIKey is DUGAKHMJYMRCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O5S/c1-13(23,14(15,16)17)11(18)12(22)19-9-7-8(3-4-10(9)21)20-5-2-6-26(20,24)25/h3-4,7,11,21,23H,2,5-6,18H2,1H3,(H,19,22).

What are the key properties of 2-amino-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?

2-amino-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide has a molecular weight of 397.38 g/mol, XLogP of 0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 167892729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).