(1Z)-1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea

C30H25F3N6O3S — CID 90442799

About (1Z)-1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea

(1Z)-1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea (PubChem CID 90442799) has the molecular formula C30H25F3N6O3S and a molecular weight of 606.63 g/mol. Its IUPAC name is (1Z)-1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea
• PubChem CID: 90442799
• Molecular Formula: C30H25F3N6O3S
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.17
• IUPAC Name: (1Z)-1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea
• SMILES: CCc1ccccc1N1C(=O)CS/C1=N\C(=O)NC1CC1c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H25F3N6O3S/c1-2-18-5-3-4-6-25(18)39-26(40)16-43-29(39)36-28(41)35-24-15-23(24)19-7-9-20(10-8-19)27-34-17-38(37-27)21-11-13-22(14-12-21)42-30(31,32)33/h3-14,17,23-24H,2,15-16H2,1H3,(H,35,41)/b36-29-
• InChIKey: LTPHYXXQQIOMBJ-JTHRFTPNSA-N
• XLogP: 6.10
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea?

The IUPAC name of (1Z)-1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea (CID 90442799) is (1Z)-1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea.

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

The canonical SMILES for (1Z)-1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea is CCc1ccccc1N1C(=O)CS/C1=N\C(=O)NC1CC1c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is LTPHYXXQQIOMBJ-JTHRFTPNSA-N. The full InChI is InChI=1S/C30H25F3N6O3S/c1-2-18-5-3-4-6-25(18)39-26(40)16-43-29(39)36-28(41)35-24-15-23(24)19-7-9-20(10-8-19)27-34-17-38(37-27)21-11-13-22(14-12-21)42-30(31,32)33/h3-14,17,23-24H,2,15-16H2,1H3,(H,35,41)/b36-29-.

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

(1Z)-1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea has a molecular weight of 606.63 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea is sourced from PubChem (CID 90442799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).