1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea

C31H25F5N6O3S — CID 159669889

About 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea

1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea (PubChem CID 159669889) has the molecular formula C31H25F5N6O3S and a molecular weight of 656.64 g/mol. Its IUPAC name is 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea
• PubChem CID: 159669889
• Molecular Formula: C31H25F5N6O3S
• Molecular Weight: 656.64 g/mol
• Exact Mass: 656.16
• IUPAC Name: 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea
• SMILES: C/C(NC(=O)N=C1SCC(=O)N1c1ccc(F)cc1C(C)C)=C(/F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H25F5N6O3S/c1-17(2)24-14-21(32)8-13-25(24)42-26(43)15-46-30(42)39-29(44)38-18(3)27(33)19-4-6-20(7-5-19)28-37-16-41(40-28)22-9-11-23(12-10-22)45-31(34,35)36/h4-14,16-17H,15H2,1-3H3,(H,38,44)/b27-18-,39-30?
• InChIKey: MTWDYFRDMOMQGC-LVDPCJFASA-N
• XLogP: 7.60
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.64
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea (CID 159669889) is 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea.

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

The canonical SMILES for 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea is C/C(NC(=O)N=C1SCC(=O)N1c1ccc(F)cc1C(C)C)=C(/F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is MTWDYFRDMOMQGC-LVDPCJFASA-N. The full InChI is InChI=1S/C31H25F5N6O3S/c1-17(2)24-14-21(32)8-13-25(24)42-26(43)15-46-30(42)39-29(44)38-18(3)27(33)19-4-6-20(7-5-19)28-37-16-41(40-28)22-9-11-23(12-10-22)45-31(34,35)36/h4-14,16-17H,15H2,1-3H3,(H,38,44)/b27-18-,39-30?.

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

1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea has a molecular weight of 656.64 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]urea is sourced from PubChem (CID 159669889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).