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

C31H28F4N6O2S — CID 163497988

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

1-[3-(5-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 163497988) has the molecular formula C31H28F4N6O2S and a molecular weight of 624.66 g/mol. Its IUPAC name is 1-[3-(5-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 163497988
• Molecular Formula: C31H28F4N6O2S
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.19
• IUPAC Name: 1-[3-(5-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: CC(C)c1ccc(F)cc1N1C(=O)CSC1=NC(=O)NCC(C)c1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H28F4N6O2S/c1-18(2)25-13-10-23(32)14-26(25)41-27(42)16-44-30(41)38-29(43)36-15-19(3)20-4-6-21(7-5-20)28-37-17-40(39-28)24-11-8-22(9-12-24)31(33,34)35/h4-14,17-19H,15-16H2,1-3H3,(H,36,43)
• InChIKey: CSIXQVZUKHQDNH-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 92.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 1-[3-(5-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 163497988) is 1-[3-(5-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

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

The canonical SMILES for 1-[3-(5-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is CC(C)c1ccc(F)cc1N1C(=O)CSC1=NC(=O)NCC(C)c1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.

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

The InChIKey is CSIXQVZUKHQDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N6O2S/c1-18(2)25-13-10-23(32)14-26(25)41-27(42)16-44-30(41)38-29(43)36-15-19(3)20-4-6-21(7-5-20)28-37-17-40(39-28)24-11-8-22(9-12-24)31(33,34)35/h4-14,17-19H,15-16H2,1-3H3,(H,36,43).

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

1-[3-(5-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 624.66 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 163497988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).