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

C30H24F4N6O3S — CID 90438973

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

(3Z)-1-[(Z)-2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea (PubChem CID 90438973) has the molecular formula C30H24F4N6O3S and a molecular weight of 624.62 g/mol. Its IUPAC name is (3Z)-1-[(Z)-2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[(Z)-2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 90438973
• Molecular Formula: C30H24F4N6O3S
• Molecular Weight: 624.62 g/mol
• Exact Mass: 624.16
• IUPAC Name: (3Z)-1-[(Z)-2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1cc(C)c(N2C(=O)CS/C2=N\C(=O)N/C=C(\F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C30H24F4N6O3S/c1-17-12-18(2)26(19(3)13-17)40-25(41)15-44-29(40)37-28(42)35-14-24(31)20-4-6-21(7-5-20)27-36-16-39(38-27)22-8-10-23(11-9-22)43-30(32,33)34/h4-14,16H,15H2,1-3H3,(H,35,42)/b24-14-,37-29-
• InChIKey: SNKHSMVEPQJOKE-LCIKCAJUSA-N
• XLogP: 6.87
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.62
LogP ≤ 5	6.87
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 (3Z)-1-[(Z)-2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[(Z)-2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea (CID 90438973) is (3Z)-1-[(Z)-2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[(Z)-2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea is Cc1cc(C)c(N2C(=O)CS/C2=N\C(=O)N/C=C(\F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

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

The InChIKey is SNKHSMVEPQJOKE-LCIKCAJUSA-N. The full InChI is InChI=1S/C30H24F4N6O3S/c1-17-12-18(2)26(19(3)13-17)40-25(41)15-44-29(40)37-28(42)35-14-24(31)20-4-6-21(7-5-20)27-36-16-39(38-27)22-8-10-23(11-9-22)43-30(32,33)34/h4-14,16H,15H2,1-3H3,(H,35,42)/b24-14-,37-29-.

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

(3Z)-1-[(Z)-2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 624.62 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[(Z)-2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 90438973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).