(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]phenyl]ethyl]urea

C31H31F3N4O4S — CID 154675762

About (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]phenyl]ethyl]urea

(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]phenyl]ethyl]urea (PubChem CID 154675762) has the molecular formula C31H31F3N4O4S and a molecular weight of 612.67 g/mol. Its IUPAC name is (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]phenyl]ethyl]urea
• PubChem CID: 154675762
• Molecular Formula: C31H31F3N4O4S
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.20
• IUPAC Name: (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]phenyl]ethyl]urea
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)NCCc2ccc(NCC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C31H31F3N4O4S/c1-19(2)25-13-4-20(3)16-26(25)38-28(40)18-43-30(38)37-29(41)35-15-14-21-5-9-23(10-6-21)36-17-27(39)22-7-11-24(12-8-22)42-31(32,33)34/h4-13,16,19,36H,14-15,17-18H2,1-3H3,(H,35,41)/b37-30-
• InChIKey: SICMIBVWOYBPPN-ONQIKCEGSA-N
• XLogP: 6.70
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]phenyl]ethyl]urea?

The IUPAC name of (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]phenyl]ethyl]urea (CID 154675762) is (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]phenyl]ethyl]urea.

What is the SMILES notation for (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]phenyl]ethyl]urea?

The canonical SMILES for (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]phenyl]ethyl]urea is Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)NCCc2ccc(NCC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1.

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

The InChIKey is SICMIBVWOYBPPN-ONQIKCEGSA-N. The full InChI is InChI=1S/C31H31F3N4O4S/c1-19(2)25-13-4-20(3)16-26(25)38-28(40)18-43-30(38)37-29(41)35-15-14-21-5-9-23(10-6-21)36-17-27(39)22-7-11-24(12-8-22)42-31(32,33)34/h4-13,16,19,36H,14-15,17-18H2,1-3H3,(H,35,41)/b37-30-.

What are the key properties of (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]phenyl]ethyl]urea?

(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]phenyl]ethyl]urea has a molecular weight of 612.67 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]phenyl]ethyl]urea is sourced from PubChem (CID 154675762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).