(4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone

C21H22F3NOS — CID 5086783

About (4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone

(4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone (PubChem CID 5086783) has the molecular formula C21H22F3NOS and a molecular weight of 393.47 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
• PubChem CID: 5086783
• Molecular Formula: C21H22F3NOS
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.14
• IUPAC Name: (4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
• SMILES: CC(C)(C)c1ccc(C(=O)N2CCSC2c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C21H22F3NOS/c1-20(2,3)16-9-7-14(8-10-16)18(26)25-11-12-27-19(25)15-5-4-6-17(13-15)21(22,23)24/h4-10,13,19H,11-12H2,1-3H3
• InChIKey: DAMAAIRGTGWNKS-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone?

The IUPAC name of (4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone (CID 5086783) is (4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone.

What is the SMILES notation for (4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone?

The canonical SMILES for (4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCSC2c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of (4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone?

The InChIKey is DAMAAIRGTGWNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NOS/c1-20(2,3)16-9-7-14(8-10-16)18(26)25-11-12-27-19(25)15-5-4-6-17(13-15)21(22,23)24/h4-10,13,19H,11-12H2,1-3H3.

What are the key properties of (4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone?

(4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone has a molecular weight of 393.47 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone is sourced from PubChem (CID 5086783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).