1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

C30H26ClF3N6O3S — CID 154254568

About 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (PubChem CID 154254568) has the molecular formula C30H26ClF3N6O3S and a molecular weight of 643.09 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• PubChem CID: 154254568
• Molecular Formula: C30H26ClF3N6O3S
• Molecular Weight: 643.09 g/mol
• Exact Mass: 642.14
• IUPAC Name: 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• SMILES: CC(C)c1ccc(Cl)cc1N1C(=O)CSC1=NC(=O)NCCc1ccc(-c2ncn(-c3ccccc3OC(F)(F)F)n2)cc1
• InChI: InChI=1S/C30H26ClF3N6O3S/c1-18(2)22-12-11-21(31)15-24(22)40-26(41)16-44-29(40)37-28(42)35-14-13-19-7-9-20(10-8-19)27-36-17-39(38-27)23-5-3-4-6-25(23)43-30(32,33)34/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,35,42)
• InChIKey: ZYXILLCLFSBYHI-UHFFFAOYSA-N
• XLogP: 7.00
• 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	643.09
LogP ≤ 5	7.00
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 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The IUPAC name of 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 154254568) is 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

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

The canonical SMILES for 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is CC(C)c1ccc(Cl)cc1N1C(=O)CSC1=NC(=O)NCCc1ccc(-c2ncn(-c3ccccc3OC(F)(F)F)n2)cc1.

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

The InChIKey is ZYXILLCLFSBYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N6O3S/c1-18(2)22-12-11-21(31)15-24(22)40-26(41)16-44-29(40)37-28(42)35-14-13-19-7-9-20(10-8-19)27-36-17-39(38-27)23-5-3-4-6-25(23)43-30(32,33)34/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,35,42).

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

1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea has a molecular weight of 643.09 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 154254568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).