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

C29H20F6N6O3S — CID 126643724

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

(1Z)-1-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea (PubChem CID 126643724) has the molecular formula C29H20F6N6O3S and a molecular weight of 646.57 g/mol. Its IUPAC name is (1Z)-1-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea
• PubChem CID: 126643724
• Molecular Formula: C29H20F6N6O3S
• Molecular Weight: 646.57 g/mol
• Exact Mass: 646.12
• IUPAC Name: (1Z)-1-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea
• SMILES: Cc1ccc(C(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(/C=C/c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C29H20F6N6O3S/c1-17-2-12-22(28(30,31)32)23(14-17)41-25(42)15-45-27(41)38-26(43)37-19-6-3-18(4-7-19)5-13-24-36-16-40(39-24)20-8-10-21(11-9-20)44-29(33,34)35/h2-14,16H,15H2,1H3,(H,37,43)/b13-5+,38-27-
• InChIKey: PYOOJSODKKWMTF-PZTHCOSJSA-N
• XLogP: 7.33
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.57
LogP ≤ 5	7.33
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'}

Frequently Asked Questions

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

The IUPAC name of (1Z)-1-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea (CID 126643724) is (1Z)-1-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea.

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

The canonical SMILES for (1Z)-1-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea is Cc1ccc(C(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(/C=C/c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is PYOOJSODKKWMTF-PZTHCOSJSA-N. The full InChI is InChI=1S/C29H20F6N6O3S/c1-17-2-12-22(28(30,31)32)23(14-17)41-25(42)15-45-27(41)38-26(43)37-19-6-3-18(4-7-19)5-13-24-36-16-40(39-24)20-8-10-21(11-9-20)44-29(33,34)35/h2-14,16H,15H2,1H3,(H,37,43)/b13-5+,38-27-.

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

(1Z)-1-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea has a molecular weight of 646.57 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea is sourced from PubChem (CID 126643724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).