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

C30H26F4N6O2S — CID 90438999

About (3Z)-1-[(Z)-2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[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-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea (PubChem CID 90438999) has the molecular formula C30H26F4N6O2S and a molecular weight of 610.64 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-[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-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 90438999
• Molecular Formula: C30H26F4N6O2S
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.18
• IUPAC Name: (3Z)-1-[(Z)-2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1cc(C)c(N2CCS/C2=N\C(=O)N/C=C(\F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C30H26F4N6O2S/c1-18-14-19(2)26(20(3)15-18)39-12-13-43-29(39)37-28(41)35-16-25(31)21-4-6-22(7-5-21)27-36-17-40(38-27)23-8-10-24(11-9-23)42-30(32,33)34/h4-11,14-17H,12-13H2,1-3H3,(H,35,41)/b25-16-,37-29-
• InChIKey: FBMHIQOTSFHSGO-VCCCXHDPSA-N
• XLogP: 7.35
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[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-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea (CID 90438999) is (3Z)-1-[(Z)-2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[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-[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-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea is Cc1cc(C)c(N2CCS/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-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is FBMHIQOTSFHSGO-VCCCXHDPSA-N. The full InChI is InChI=1S/C30H26F4N6O2S/c1-18-14-19(2)26(20(3)15-18)39-12-13-43-29(39)37-28(41)35-16-25(31)21-4-6-22(7-5-21)27-36-17-40(38-27)23-8-10-24(11-9-23)42-30(32,33)34/h4-11,14-17H,12-13H2,1-3H3,(H,35,41)/b25-16-,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-[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-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 610.64 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 90438999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).