1-[3-(4-fluoro-5-methyl-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]phenoxy]methyl]urea

C30H25F5N6O4S — CID 161267581

About 1-[3-(4-fluoro-5-methyl-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]phenoxy]methyl]urea

1-[3-(4-fluoro-5-methyl-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]phenoxy]methyl]urea (PubChem CID 161267581) has the molecular formula C30H25F5N6O4S and a molecular weight of 660.63 g/mol. Its IUPAC name is 1-[3-(4-fluoro-5-methyl-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]phenoxy]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-fluoro-5-methyl-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]phenoxy]methyl]urea
• PubChem CID: 161267581
• Molecular Formula: C30H25F5N6O4S
• Molecular Weight: 660.63 g/mol
• Exact Mass: 660.16
• IUPAC Name: 1-[3-(4-fluoro-5-methyl-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]phenoxy]methyl]urea
• SMILES: Cc1cc(N2C(=O)CSC2=NC(=O)NCOc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2F)c(C(C)C)cc1F
• InChI: InChI=1S/C30H25F5N6O4S/c1-16(2)21-12-22(31)17(3)10-24(21)41-26(42)13-46-29(41)38-28(43)37-15-44-25-9-4-18(11-23(25)32)27-36-14-40(39-27)19-5-7-20(8-6-19)45-30(33,34)35/h4-12,14,16H,13,15H2,1-3H3,(H,37,43)
• InChIKey: VDJVYIPUHUIELR-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	6.72
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluoro-5-methyl-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]phenoxy]methyl]urea?

The IUPAC name of 1-[3-(4-fluoro-5-methyl-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]phenoxy]methyl]urea (CID 161267581) is 1-[3-(4-fluoro-5-methyl-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]phenoxy]methyl]urea.

What is the SMILES notation for 1-[3-(4-fluoro-5-methyl-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]phenoxy]methyl]urea?

The canonical SMILES for 1-[3-(4-fluoro-5-methyl-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]phenoxy]methyl]urea is Cc1cc(N2C(=O)CSC2=NC(=O)NCOc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2F)c(C(C)C)cc1F.

What is the InChIKey of 1-[3-(4-fluoro-5-methyl-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]phenoxy]methyl]urea?

The InChIKey is VDJVYIPUHUIELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5N6O4S/c1-16(2)21-12-22(31)17(3)10-24(21)41-26(42)13-46-29(41)38-28(43)37-15-44-25-9-4-18(11-23(25)32)27-36-14-40(39-27)19-5-7-20(8-6-19)45-30(33,34)35/h4-12,14,16H,13,15H2,1-3H3,(H,37,43).

What are the key properties of 1-[3-(4-fluoro-5-methyl-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]phenoxy]methyl]urea?

1-[3-(4-fluoro-5-methyl-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]phenoxy]methyl]urea has a molecular weight of 660.63 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluoro-5-methyl-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]phenoxy]methyl]urea is sourced from PubChem (CID 161267581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).