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

C30H22F3N7O3S — CID 90438558

About (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2-ethylphenyl)-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-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 90438558) 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-ethylphenyl)-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-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 90438558
• 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-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: CCc1ccccc1N1C(=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/c1-2-19-5-3-4-6-25(19)40-26(41)17-44-29(40)37-28(42)35-16-22(15-34)20-7-9-21(10-8-20)27-36-18-39(38-27)23-11-13-24(14-12-23)43-30(31,32)33/h3-14,16,18H,2,17H2,1H3,(H,35,42)/b22-16+,37-29-
• InChIKey: RDWPQHPQQRZKEI-MYQLNSHCSA-N
• XLogP: 6.11
• TPSA: 125.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	6.11
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-ethylphenyl)-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-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 90438558) is (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is CCc1ccccc1N1C(=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-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is RDWPQHPQQRZKEI-MYQLNSHCSA-N. The full InChI is InChI=1S/C30H22F3N7O3S/c1-2-19-5-3-4-6-25(19)40-26(41)17-44-29(40)37-28(42)35-16-22(15-34)20-7-9-21(10-8-20)27-36-18-39(38-27)23-11-13-24(14-12-23)43-30(31,32)33/h3-14,16,18H,2,17H2,1H3,(H,35,42)/b22-16+,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-ethylphenyl)-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-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 617.61 g/mol, XLogP of 6.11, 7 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-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 90438558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).