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

C30H30F3N5O3S — CID 155046914

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

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]urea (PubChem CID 155046914) has the molecular formula C30H30F3N5O3S and a molecular weight of 597.66 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]urea
• PubChem CID: 155046914
• Molecular Formula: C30H30F3N5O3S
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.20
• IUPAC Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]urea
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)NCCc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C30H30F3N5O3S/c1-18(2)24-13-4-19(3)16-25(24)38-26(39)17-42-29(38)37-27(40)34-15-14-20-5-9-22(10-6-20)35-28(41)36-23-11-7-21(8-12-23)30(31,32)33/h4-13,16,18H,14-15,17H2,1-3H3,(H,34,40)(H2,35,36,41)
• InChIKey: VUXLOZMYAVRLEI-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 102.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]urea?

The IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]urea (CID 155046914) is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]urea.

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

The canonical SMILES for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]urea is Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)NCCc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)c1.

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

The InChIKey is VUXLOZMYAVRLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O3S/c1-18(2)24-13-4-19(3)16-25(24)38-26(39)17-42-29(38)37-27(40)34-15-14-20-5-9-22(10-6-20)35-28(41)36-23-11-7-21(8-12-23)30(31,32)33/h4-13,16,18H,14-15,17H2,1-3H3,(H,34,40)(H2,35,36,41).

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

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]urea has a molecular weight of 597.66 g/mol, XLogP of 7.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]urea is sourced from PubChem (CID 155046914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).