(2Z)-3-(4-fluoro-2-propan-2-ylphenyl)-2-[2-oxo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylidene]-1,3-thiazolidin-4-one

C31H26F4N4O3S — CID 158177081

About (2Z)-3-(4-fluoro-2-propan-2-ylphenyl)-2-[2-oxo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylidene]-1,3-thiazolidin-4-one

(2Z)-3-(4-fluoro-2-propan-2-ylphenyl)-2-[2-oxo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylidene]-1,3-thiazolidin-4-one (PubChem CID 158177081) has the molecular formula C31H26F4N4O3S and a molecular weight of 610.63 g/mol. Its IUPAC name is (2Z)-3-(4-fluoro-2-propan-2-ylphenyl)-2-[2-oxo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-3-(4-fluoro-2-propan-2-ylphenyl)-2-[2-oxo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylidene]-1,3-thiazolidin-4-one
• PubChem CID: 158177081
• Molecular Formula: C31H26F4N4O3S
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.17
• IUPAC Name: (2Z)-3-(4-fluoro-2-propan-2-ylphenyl)-2-[2-oxo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylidene]-1,3-thiazolidin-4-one
• SMILES: CC(C)c1cc(F)ccc1N1C(=O)CS/C1=C\C(=O)CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H26F4N4O3S/c1-19(2)26-15-22(32)8-14-27(26)39-28(41)17-43-29(39)16-24(40)11-5-20-3-6-21(7-4-20)30-36-18-38(37-30)23-9-12-25(13-10-23)42-31(33,34)35/h3-4,6-10,12-16,18-19H,5,11,17H2,1-2H3/b29-16-
• InChIKey: FYCZONFNSCTIHX-MWLSYYOVSA-N
• XLogP: 7.22
• TPSA: 77.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(4-fluoro-2-propan-2-ylphenyl)-2-[2-oxo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-3-(4-fluoro-2-propan-2-ylphenyl)-2-[2-oxo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylidene]-1,3-thiazolidin-4-one (CID 158177081) is (2Z)-3-(4-fluoro-2-propan-2-ylphenyl)-2-[2-oxo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-3-(4-fluoro-2-propan-2-ylphenyl)-2-[2-oxo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-3-(4-fluoro-2-propan-2-ylphenyl)-2-[2-oxo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylidene]-1,3-thiazolidin-4-one is CC(C)c1cc(F)ccc1N1C(=O)CS/C1=C\C(=O)CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (2Z)-3-(4-fluoro-2-propan-2-ylphenyl)-2-[2-oxo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylidene]-1,3-thiazolidin-4-one?

The InChIKey is FYCZONFNSCTIHX-MWLSYYOVSA-N. The full InChI is InChI=1S/C31H26F4N4O3S/c1-19(2)26-15-22(32)8-14-27(26)39-28(41)17-43-29(39)16-24(40)11-5-20-3-6-21(7-4-20)30-36-18-38(37-30)23-9-12-25(13-10-23)42-31(33,34)35/h3-4,6-10,12-16,18-19H,5,11,17H2,1-2H3/b29-16-.

What are the key properties of (2Z)-3-(4-fluoro-2-propan-2-ylphenyl)-2-[2-oxo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylidene]-1,3-thiazolidin-4-one?

(2Z)-3-(4-fluoro-2-propan-2-ylphenyl)-2-[2-oxo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylidene]-1,3-thiazolidin-4-one has a molecular weight of 610.63 g/mol, XLogP of 7.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-(4-fluoro-2-propan-2-ylphenyl)-2-[2-oxo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 158177081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).