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

C29H18ClF6N7O3S — CID 172718145

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

1-[3-[5-chloro-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (PubChem CID 172718145) has the molecular formula C29H18ClF6N7O3S and a molecular weight of 694.02 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-[5-chloro-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• PubChem CID: 172718145
• Molecular Formula: C29H18ClF6N7O3S
• Molecular Weight: 694.02 g/mol
• Exact Mass: 693.08
• IUPAC Name: 1-[3-[5-chloro-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• SMILES: N#CC(CNC(=O)N=C1SCC(=O)N1c1cc(Cl)ccc1C(F)(F)F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C29H18ClF6N7O3S/c30-19-5-10-22(28(31,32)33)23(11-19)43-24(44)14-47-27(43)40-26(45)38-13-18(12-37)16-1-3-17(4-2-16)25-39-15-42(41-25)20-6-8-21(9-7-20)46-29(34,35)36/h1-11,15,18H,13-14H2,(H,38,45)
• InChIKey: GDHDUZULISEMNX-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 125.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.02
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The IUPAC name of 1-[3-[5-chloro-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 172718145) is 1-[3-[5-chloro-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

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

The canonical SMILES for 1-[3-[5-chloro-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is N#CC(CNC(=O)N=C1SCC(=O)N1c1cc(Cl)ccc1C(F)(F)F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is GDHDUZULISEMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF6N7O3S/c30-19-5-10-22(28(31,32)33)23(11-19)43-24(44)14-47-27(43)40-26(45)38-13-18(12-37)16-1-3-17(4-2-16)25-39-15-42(41-25)20-6-8-21(9-7-20)46-29(34,35)36/h1-11,15,18H,13-14H2,(H,38,45).

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

1-[3-[5-chloro-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea has a molecular weight of 694.02 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-chloro-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 172718145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).