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

C25H25F3N6O2S — CID 126653459

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

(1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 126653459) has the molecular formula C25H25F3N6O2S and a molecular weight of 530.58 g/mol. Its IUPAC name is (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 126653459
• Molecular Formula: C25H25F3N6O2S
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.17
• IUPAC Name: (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: CC(C)c1ccccc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2ncn(CCCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C25H25F3N6O2S/c1-16(2)19-6-3-4-7-20(19)34-21(35)14-37-24(34)31-23(36)30-18-10-8-17(9-11-18)22-29-15-33(32-22)13-5-12-25(26,27)28/h3-4,6-11,15-16H,5,12-14H2,1-2H3,(H,30,36)/b31-24-
• InChIKey: GZRSIIGQSUDPLP-QLTSDVKISA-N
• XLogP: 6.08
• TPSA: 92.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	6.08
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 (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]urea (CID 126653459) is (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]urea.

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

The canonical SMILES for (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]urea is CC(C)c1ccccc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2ncn(CCCC(F)(F)F)n2)cc1.

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

The InChIKey is GZRSIIGQSUDPLP-QLTSDVKISA-N. The full InChI is InChI=1S/C25H25F3N6O2S/c1-16(2)19-6-3-4-7-20(19)34-21(35)14-37-24(34)31-23(36)30-18-10-8-17(9-11-18)22-29-15-33(32-22)13-5-12-25(26,27)28/h3-4,6-11,15-16H,5,12-14H2,1-2H3,(H,30,36)/b31-24-.

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

(1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 530.58 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 126653459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).