1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylidene]urea

C32H31F3N6O2S — CID 123409565

About 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylidene]urea

1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylidene]urea (PubChem CID 123409565) has the molecular formula C32H31F3N6O2S and a molecular weight of 620.70 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylidene]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylidene]urea
• PubChem CID: 123409565
• Molecular Formula: C32H31F3N6O2S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.22
• IUPAC Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylidene]urea
• SMILES: Cc1ccc(C(C)C)c(N2CCSC2=NC(=O)N=CC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C32H31F3N6O2S/c1-20(2)27-14-5-21(3)17-28(27)40-15-16-44-31(40)38-30(42)36-18-22(4)23-6-8-24(9-7-23)29-37-19-41(39-29)25-10-12-26(13-11-25)43-32(33,34)35/h5-14,17-20,22H,15-16H2,1-4H3
• InChIKey: NXELYIDZNDHNEC-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 84.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylidene]urea?

The IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylidene]urea (CID 123409565) is 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylidene]urea.

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

The canonical SMILES for 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylidene]urea is Cc1ccc(C(C)C)c(N2CCSC2=NC(=O)N=CC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is NXELYIDZNDHNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2S/c1-20(2)27-14-5-21(3)17-28(27)40-15-16-44-31(40)38-30(42)36-18-22(4)23-6-8-24(9-7-23)29-37-19-41(39-29)25-10-12-26(13-11-25)43-32(33,34)35/h5-14,17-20,22H,15-16H2,1-4H3.

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

1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylidene]urea has a molecular weight of 620.70 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylidene]urea is sourced from PubChem (CID 123409565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).