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

C29H22F6N6O4S — CID 155581611

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

(1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 155581611) has the molecular formula C29H22F6N6O4S and a molecular weight of 664.59 g/mol. Its IUPAC name is (1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 155581611
• Molecular Formula: C29H22F6N6O4S
• Molecular Weight: 664.59 g/mol
• Exact Mass: 664.13
• IUPAC Name: (1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: Cc1ccc(OCC(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2C)c1
• InChI: InChI=1S/C29H22F6N6O4S/c1-16-3-10-23(44-14-28(30,31)32)22(11-16)41-24(42)13-46-27(41)38-26(43)37-21-9-4-18(12-17(21)2)25-36-15-40(39-25)19-5-7-20(8-6-19)45-29(33,34)35/h3-12,15H,13-14H2,1-2H3,(H,37,43)/b38-27-
• InChIKey: WTLCXJSOIUGDRB-SPKJYZRXSA-N
• XLogP: 7.06
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.59
LogP ≤ 5	7.06
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 (1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of (1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 155581611) is (1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

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

The canonical SMILES for (1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is Cc1ccc(OCC(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2C)c1.

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

The InChIKey is WTLCXJSOIUGDRB-SPKJYZRXSA-N. The full InChI is InChI=1S/C29H22F6N6O4S/c1-16-3-10-23(44-14-28(30,31)32)22(11-16)41-24(42)13-46-27(41)38-26(43)37-21-9-4-18(12-17(21)2)25-36-15-40(39-25)19-5-7-20(8-6-19)45-29(33,34)35/h3-12,15H,13-14H2,1-2H3,(H,37,43)/b38-27-.

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

(1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 664.59 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 155581611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).