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

C30H26F4N6O3S — CID 147097995

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

1-[3-(4-fluoro-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (PubChem CID 147097995) has the molecular formula C30H26F4N6O3S and a molecular weight of 626.64 g/mol. Its IUPAC name is 1-[3-(4-fluoro-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-fluoro-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• PubChem CID: 147097995
• Molecular Formula: C30H26F4N6O3S
• Molecular Weight: 626.64 g/mol
• Exact Mass: 626.17
• IUPAC Name: 1-[3-(4-fluoro-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• SMILES: CC(C)c1cc(F)ccc1N1C(=O)SCC1=NC(=O)NCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C30H26F4N6O3S/c1-18(2)24-15-21(31)6-11-25(24)40-26(16-44-29(40)42)37-28(41)35-13-12-19-4-3-5-20(14-19)27-36-17-39(38-27)22-7-9-23(10-8-22)43-30(32,33)34/h3-11,14-15,17-18H,12-13,16H2,1-2H3,(H,35,41)
• InChIKey: BKCJJLSLRFLCLP-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-fluoro-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 147097995) is 1-[3-(4-fluoro-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

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

The canonical SMILES for 1-[3-(4-fluoro-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is CC(C)c1cc(F)ccc1N1C(=O)SCC1=NC(=O)NCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.

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

The InChIKey is BKCJJLSLRFLCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N6O3S/c1-18(2)24-15-21(31)6-11-25(24)40-26(16-44-29(40)42)37-28(41)35-13-12-19-4-3-5-20(14-19)27-36-17-39(38-27)22-7-9-23(10-8-22)43-30(32,33)34/h3-11,14-15,17-18H,12-13,16H2,1-2H3,(H,35,41).

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

1-[3-(4-fluoro-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea has a molecular weight of 626.64 g/mol, XLogP of 7.12, 8 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)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 147097995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).