2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1,3-thiazolidin-4-ol

C18H14ClF6N3OS — CID 127049749

About 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1,3-thiazolidin-4-ol

2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1,3-thiazolidin-4-ol (PubChem CID 127049749) has the molecular formula C18H14ClF6N3OS and a molecular weight of 469.84 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1,3-thiazolidin-4-ol.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1,3-thiazolidin-4-ol
• PubChem CID: 127049749
• Molecular Formula: C18H14ClF6N3OS
• Molecular Weight: 469.84 g/mol
• Exact Mass: 469.05
• IUPAC Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1,3-thiazolidin-4-ol
• SMILES: OC1(C(F)(F)F)CS/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)N1CCc1ccccn1
• InChI: InChI=1S/C18H14ClF6N3OS/c19-14-5-4-12(9-13(14)17(20,21)22)27-15-28(8-6-11-3-1-2-7-26-11)16(29,10-30-15)18(23,24)25/h1-5,7,9,29H,6,8,10H2/b27-15-
• InChIKey: SETOYANKVPMTEI-DICXZTSXSA-N
• XLogP: 5.28
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.84
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1,3-thiazolidin-4-ol?

The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1,3-thiazolidin-4-ol (CID 127049749) is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1,3-thiazolidin-4-ol.

What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1,3-thiazolidin-4-ol?

The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1,3-thiazolidin-4-ol is OC1(C(F)(F)F)CS/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)N1CCc1ccccn1.

What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1,3-thiazolidin-4-ol?

The InChIKey is SETOYANKVPMTEI-DICXZTSXSA-N. The full InChI is InChI=1S/C18H14ClF6N3OS/c19-14-5-4-12(9-13(14)17(20,21)22)27-15-28(8-6-11-3-1-2-7-26-11)16(29,10-30-15)18(23,24)25/h1-5,7,9,29H,6,8,10H2/b27-15-.

What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1,3-thiazolidin-4-ol?

2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1,3-thiazolidin-4-ol has a molecular weight of 469.84 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1,3-thiazolidin-4-ol is sourced from PubChem (CID 127049749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).