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

C29H21F7N6O4S — CID 155581093

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

(3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 155581093) has the molecular formula C29H21F7N6O4S and a molecular weight of 682.58 g/mol. Its IUPAC name is (3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 155581093
• Molecular Formula: C29H21F7N6O4S
• Molecular Weight: 682.58 g/mol
• Exact Mass: 682.12
• IUPAC Name: (3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1ccc(COCC(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-n3cnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2F)c1
• InChI: InChI=1S/C29H21F7N6O4S/c1-16-2-3-18(12-45-14-28(31,32)33)23(10-16)42-24(43)13-47-27(42)39-26(44)38-22-9-6-19(11-21(22)30)41-15-37-25(40-41)17-4-7-20(8-5-17)46-29(34,35)36/h2-11,15H,12-14H2,1H3,(H,38,44)/b39-27-
• InChIKey: IMWBTIRSZNXSBW-NOACJBATSA-N
• XLogP: 7.03
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.58
LogP ≤ 5	7.03
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-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 155581093) is (3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is Cc1ccc(COCC(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-n3cnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2F)c1.

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

The InChIKey is IMWBTIRSZNXSBW-NOACJBATSA-N. The full InChI is InChI=1S/C29H21F7N6O4S/c1-16-2-3-18(12-45-14-28(31,32)33)23(10-16)42-24(43)13-47-27(42)39-26(44)38-22-9-6-19(11-21(22)30)41-15-37-25(40-41)17-4-7-20(8-5-17)46-29(34,35)36/h2-11,15H,12-14H2,1H3,(H,38,44)/b39-27-.

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

(3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 682.58 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 155581093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).