2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid

C24H23F3N2O3S2 — CID 162553357

About 2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid

2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 162553357) has the molecular formula C24H23F3N2O3S2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid
• PubChem CID: 162553357
• Molecular Formula: C24H23F3N2O3S2
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.11
• IUPAC Name: 2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid
• SMILES: C/C=S(\c1ccc(OCC(=O)O)c(C)c1)N1CCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C1
• InChI: InChI=1S/C24H23F3N2O3S2/c1-3-34(18-8-9-20(15(2)12-18)32-14-22(30)31)29-11-10-19-21(13-29)33-23(28-19)16-4-6-17(7-5-16)24(25,26)27/h3-9,12H,10-11,13-14H2,1-2H3,(H,30,31)
• InChIKey: IBRYMVABJFZCTP-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid (CID 162553357) is 2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid is C/C=S(\c1ccc(OCC(=O)O)c(C)c1)N1CCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C1.

What is the InChIKey of 2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid?

The InChIKey is IBRYMVABJFZCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3S2/c1-3-34(18-8-9-20(15(2)12-18)32-14-22(30)31)29-11-10-19-21(13-29)33-23(28-19)16-4-6-17(7-5-16)24(25,26)27/h3-9,12H,10-11,13-14H2,1-2H3,(H,30,31).

What are the key properties of 2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid?

2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 508.59 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 162553357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).