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

C30H30F3N5O3S — CID 155046917

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

1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]propan-2-yl]urea (PubChem CID 155046917) has the molecular formula C30H30F3N5O3S and a molecular weight of 597.66 g/mol. Its IUPAC name is 1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]propan-2-yl]urea
• PubChem CID: 155046917
• Molecular Formula: C30H30F3N5O3S
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.20
• IUPAC Name: 1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]propan-2-yl]urea
• SMILES: CC(Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)NC(=O)N=C1SCC(=O)N1c1ccccc1C(C)C
• InChI: InChI=1S/C30H30F3N5O3S/c1-18(2)24-6-4-5-7-25(24)38-26(39)17-42-29(38)37-27(40)34-19(3)16-20-8-12-22(13-9-20)35-28(41)36-23-14-10-21(11-15-23)30(31,32)33/h4-15,18-19H,16-17H2,1-3H3,(H,34,40)(H2,35,36,41)
• InChIKey: JKVZHPJSDFQZBJ-UHFFFAOYSA-N
• XLogP: 7.25
• 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	7.25
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-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]propan-2-yl]urea?

The IUPAC name of 1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]propan-2-yl]urea (CID 155046917) is 1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]propan-2-yl]urea.

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

The canonical SMILES for 1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]propan-2-yl]urea is CC(Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)NC(=O)N=C1SCC(=O)N1c1ccccc1C(C)C.

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

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

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

1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]propan-2-yl]urea has a molecular weight of 597.66 g/mol, XLogP of 7.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]propan-2-yl]urea is sourced from PubChem (CID 155046917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).