(2Z)-3-(2-ethylphenyl)-2-[2-oxo-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexylidene]-1,3-thiazolidin-4-one

C32H29F3N4O3S — CID 147661614

About (2Z)-3-(2-ethylphenyl)-2-[2-oxo-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexylidene]-1,3-thiazolidin-4-one

(2Z)-3-(2-ethylphenyl)-2-[2-oxo-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexylidene]-1,3-thiazolidin-4-one (PubChem CID 147661614) has the molecular formula C32H29F3N4O3S and a molecular weight of 606.67 g/mol. Its IUPAC name is (2Z)-3-(2-ethylphenyl)-2-[2-oxo-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-3-(2-ethylphenyl)-2-[2-oxo-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexylidene]-1,3-thiazolidin-4-one
• PubChem CID: 147661614
• Molecular Formula: C32H29F3N4O3S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.19
• IUPAC Name: (2Z)-3-(2-ethylphenyl)-2-[2-oxo-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexylidene]-1,3-thiazolidin-4-one
• SMILES: CCc1ccccc1N1C(=O)CS/C1=C\C(=O)CCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H29F3N4O3S/c1-2-23-8-4-6-10-28(23)39-29(41)20-43-30(39)19-26(40)9-5-3-7-22-11-13-24(14-12-22)31-36-21-38(37-31)25-15-17-27(18-16-25)42-32(33,34)35/h4,6,8,10-19,21H,2-3,5,7,9,20H2,1H3/b30-19-
• InChIKey: GLLXITSLDAHOTA-FSGOGVSDSA-N
• XLogP: 7.30
• TPSA: 77.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(2-ethylphenyl)-2-[2-oxo-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-3-(2-ethylphenyl)-2-[2-oxo-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexylidene]-1,3-thiazolidin-4-one (CID 147661614) is (2Z)-3-(2-ethylphenyl)-2-[2-oxo-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-3-(2-ethylphenyl)-2-[2-oxo-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-3-(2-ethylphenyl)-2-[2-oxo-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexylidene]-1,3-thiazolidin-4-one is CCc1ccccc1N1C(=O)CS/C1=C\C(=O)CCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (2Z)-3-(2-ethylphenyl)-2-[2-oxo-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexylidene]-1,3-thiazolidin-4-one?

The InChIKey is GLLXITSLDAHOTA-FSGOGVSDSA-N. The full InChI is InChI=1S/C32H29F3N4O3S/c1-2-23-8-4-6-10-28(23)39-29(41)20-43-30(39)19-26(40)9-5-3-7-22-11-13-24(14-12-22)31-36-21-38(37-31)25-15-17-27(18-16-25)42-32(33,34)35/h4,6,8,10-19,21H,2-3,5,7,9,20H2,1H3/b30-19-.

What are the key properties of (2Z)-3-(2-ethylphenyl)-2-[2-oxo-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexylidene]-1,3-thiazolidin-4-one?

(2Z)-3-(2-ethylphenyl)-2-[2-oxo-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexylidene]-1,3-thiazolidin-4-one has a molecular weight of 606.67 g/mol, XLogP of 7.30, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-(2-ethylphenyl)-2-[2-oxo-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 147661614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).