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

C30H26F4N6O4S — CID 126646624

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

(3Z)-1-[3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 126646624) 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]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-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]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 126646624
• 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]oxymethyl]phenyl]-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)Nc2ccc(COc3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c(F)c2)c1
• InChI: InChI=1S/C30H26F4N6O4S/c1-17(2)23-11-4-18(3)12-25(23)40-26(41)15-45-29(40)37-27(42)36-20-6-5-19(24(31)13-20)14-43-28-35-16-39(38-28)21-7-9-22(10-8-21)44-30(32,33)34/h4-13,16-17H,14-15H2,1-3H3,(H,36,42)/b37-29-
• InChIKey: ZVNPJDCDTJCTHG-GPFIVKHLSA-N
• XLogP: 6.98
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.64
LogP ≤ 5	6.98
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]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-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]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 126646624) is (3Z)-1-[3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-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]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-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]oxymethyl]phenyl]-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)Nc2ccc(COc3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c(F)c2)c1.

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

The InChIKey is ZVNPJDCDTJCTHG-GPFIVKHLSA-N. The full InChI is InChI=1S/C30H26F4N6O4S/c1-17(2)23-11-4-18(3)12-25(23)40-26(41)15-45-29(40)37-27(42)36-20-6-5-19(24(31)13-20)14-43-28-35-16-39(38-28)21-7-9-22(10-8-21)44-30(32,33)34/h4-13,16-17H,14-15H2,1-3H3,(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]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

(3Z)-1-[3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 642.64 g/mol, XLogP of 6.98, 8 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]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 126646624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).