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

C30H26F4N6O4S — CID 126646741

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

(3Z)-1-[3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 126646741) has the molecular formula C30H26F4N6O4S and a molecular weight of 642.64 g/mol. Its IUPAC name is (3Z)-1-[3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 126646741
• Molecular Formula: C30H26F4N6O4S
• Molecular Weight: 642.64 g/mol
• Exact Mass: 642.17
• IUPAC Name: (3Z)-1-[3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: CCCc1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(OCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(F)c1
• InChI: InChI=1S/C30H26F4N6O4S/c1-3-4-19-6-5-18(2)13-24(19)40-27(41)16-45-29(40)37-28(42)36-20-7-12-25(23(31)14-20)43-15-26-35-17-39(38-26)21-8-10-22(11-9-21)44-30(32,33)34/h5-14,17H,3-4,15-16H2,1-2H3,(H,36,42)/b37-29-
• InChIKey: XZLSQMKZKHRFOV-GPFIVKHLSA-N
• XLogP: 6.81
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.64
LogP ≤ 5	6.81
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': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3Z)-1-[3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 126646741) is (3Z)-1-[3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is CCCc1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(OCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(F)c1.

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

The InChIKey is XZLSQMKZKHRFOV-GPFIVKHLSA-N. The full InChI is InChI=1S/C30H26F4N6O4S/c1-3-4-19-6-5-18(2)13-24(19)40-27(41)16-45-29(40)37-28(42)36-20-7-12-25(23(31)14-20)43-15-26-35-17-39(38-26)21-8-10-22(11-9-21)44-30(32,33)34/h5-14,17H,3-4,15-16H2,1-2H3,(H,36,42)/b37-29-.

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

(3Z)-1-[3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 642.64 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 126646741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).