(1Z)-1-[3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C29H23F5N6O4S — CID 155580574

About (1Z)-1-[3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

(1Z)-1-[3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 155580574) has the molecular formula C29H23F5N6O4S and a molecular weight of 646.60 g/mol. Its IUPAC name is (1Z)-1-[3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 155580574
• Molecular Formula: C29H23F5N6O4S
• Molecular Weight: 646.60 g/mol
• Exact Mass: 646.14
• IUPAC Name: (1Z)-1-[3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: COc1cc(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2F)c(C(C)C)cc1F
• InChI: InChI=1S/C29H23F5N6O4S/c1-15(2)19-11-21(31)24(43-3)12-23(19)40-25(41)13-45-28(40)37-27(42)36-22-9-4-16(10-20(22)30)26-35-14-39(38-26)17-5-7-18(8-6-17)44-29(32,33)34/h4-12,14-15H,13H2,1-3H3,(H,36,42)/b37-28-
• InChIKey: YOQZOPCXIYKCAZ-FSUXQIQLSA-N
• XLogP: 6.91
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.60
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (1Z)-1-[3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of (1Z)-1-[3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 155580574) is (1Z)-1-[3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

What is the SMILES notation for (1Z)-1-[3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The canonical SMILES for (1Z)-1-[3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is COc1cc(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2F)c(C(C)C)cc1F.

What is the InChIKey of (1Z)-1-[3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The InChIKey is YOQZOPCXIYKCAZ-FSUXQIQLSA-N. The full InChI is InChI=1S/C29H23F5N6O4S/c1-15(2)19-11-21(31)24(43-3)12-23(19)40-25(41)13-45-28(40)37-27(42)36-22-9-4-16(10-20(22)30)26-35-14-39(38-26)17-5-7-18(8-6-17)44-29(32,33)34/h4-12,14-15H,13H2,1-3H3,(H,36,42)/b37-28-.

What are the key properties of (1Z)-1-[3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

(1Z)-1-[3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 646.60 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(4-fluoro-5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 155580574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).