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

C31H26F3N7O2S — CID 147078385

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

1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea (PubChem CID 147078385) has the molecular formula C31H26F3N7O2S and a molecular weight of 617.66 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 147078385
• Molecular Formula: C31H26F3N7O2S
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.18
• IUPAC Name: 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea
• SMILES: CC(C)c1ccccc1N1CCSC1=NC(=O)N/C=C(\C#N)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H26F3N7O2S/c1-20(2)26-5-3-4-6-27(26)40-15-16-44-30(40)38-29(42)36-18-23(17-35)21-7-9-22(10-8-21)28-37-19-41(39-28)24-11-13-25(14-12-24)43-31(32,33)34/h3-14,18-20H,15-16H2,1-2H3,(H,36,42)/b23-18+,38-30?
• InChIKey: BGKNVFNNCFOGTA-WRZYNYHJSA-N
• XLogP: 7.14
• TPSA: 108.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea (CID 147078385) is 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea is CC(C)c1ccccc1N1CCSC1=NC(=O)N/C=C(\C#N)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is BGKNVFNNCFOGTA-WRZYNYHJSA-N. The full InChI is InChI=1S/C31H26F3N7O2S/c1-20(2)26-5-3-4-6-27(26)40-15-16-44-30(40)38-29(42)36-18-23(17-35)21-7-9-22(10-8-21)28-37-19-41(39-28)24-11-13-25(14-12-24)43-31(32,33)34/h3-14,18-20H,15-16H2,1-2H3,(H,36,42)/b23-18+,38-30?.

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

1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 617.66 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 147078385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).