(3Z)-1-[(Z)-1-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

C31H26F4N6O3S — CID 90438234

About (3Z)-1-[(Z)-1-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

(3Z)-1-[(Z)-1-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 90438234) has the molecular formula C31H26F4N6O3S and a molecular weight of 638.65 g/mol. Its IUPAC name is (3Z)-1-[(Z)-1-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[(Z)-1-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 90438234
• Molecular Formula: C31H26F4N6O3S
• Molecular Weight: 638.65 g/mol
• Exact Mass: 638.17
• IUPAC Name: (3Z)-1-[(Z)-1-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)N/C(F)=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C31H26F4N6O3S/c1-18(2)24-13-4-19(3)14-25(24)41-27(42)16-45-30(41)38-29(43)37-26(32)15-20-5-7-21(8-6-20)28-36-17-40(39-28)22-9-11-23(12-10-22)44-31(33,34)35/h4-15,17-18H,16H2,1-3H3,(H,37,43)/b26-15+,38-30-
• InChIKey: RFKCNTAAXMHXRO-OPSROTMLSA-N
• XLogP: 7.38
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.65
LogP ≤ 5	7.38
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(Z)-1-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[(Z)-1-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 90438234) is (3Z)-1-[(Z)-1-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for (3Z)-1-[(Z)-1-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for (3Z)-1-[(Z)-1-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)N/C(F)=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of (3Z)-1-[(Z)-1-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is RFKCNTAAXMHXRO-OPSROTMLSA-N. The full InChI is InChI=1S/C31H26F4N6O3S/c1-18(2)24-13-4-19(3)14-25(24)41-27(42)16-45-30(41)38-29(43)37-26(32)15-20-5-7-21(8-6-20)28-36-17-40(39-28)22-9-11-23(12-10-22)44-31(33,34)35/h4-15,17-18H,16H2,1-3H3,(H,37,43)/b26-15+,38-30-.

What are the key properties of (3Z)-1-[(Z)-1-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

(3Z)-1-[(Z)-1-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 638.65 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[(Z)-1-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 90438234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).