(3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

C30H22F3N7O3S — CID 90439370

About (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

(3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 90439370) has the molecular formula C30H22F3N7O3S and a molecular weight of 617.61 g/mol. Its IUPAC name is (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 90439370
• Molecular Formula: C30H22F3N7O3S
• Molecular Weight: 617.61 g/mol
• Exact Mass: 617.15
• IUPAC Name: (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1cccc(C)c1N1C(=O)CS/C1=N\C(=O)N/C=C(\C#N)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H22F3N7O3S/c1-18-4-3-5-19(2)26(18)40-25(41)16-44-29(40)37-28(42)35-15-22(14-34)20-6-8-21(9-7-20)27-36-17-39(38-27)23-10-12-24(13-11-23)43-30(31,32)33/h3-13,15,17H,16H2,1-2H3,(H,35,42)/b22-15+,37-29-
• InChIKey: ASENRBYPONQTGA-PDXYZMPVSA-N
• XLogP: 6.16
• TPSA: 125.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	6.16
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 90439370) is (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is Cc1cccc(C)c1N1C(=O)CS/C1=N\C(=O)N/C=C(\C#N)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is ASENRBYPONQTGA-PDXYZMPVSA-N. The full InChI is InChI=1S/C30H22F3N7O3S/c1-18-4-3-5-19(2)26(18)40-25(41)16-44-29(40)37-28(42)35-15-22(14-34)20-6-8-21(9-7-20)27-36-17-39(38-27)23-10-12-24(13-11-23)43-30(31,32)33/h3-13,15,17H,16H2,1-2H3,(H,35,42)/b22-15+,37-29-.

What are the key properties of (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

(3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 617.61 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 90439370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).