1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

C32H31F3N6O4S — CID 123556654

About 1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 123556654) has the molecular formula C32H31F3N6O4S and a molecular weight of 652.70 g/mol. Its IUPAC name is 1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 123556654
• Molecular Formula: C32H31F3N6O4S
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.21
• IUPAC Name: 1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: CCC(NC(=O)N=C1SCC(=O)N1c1ccc(OC)cc1C(C)C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H31F3N6O4S/c1-5-26(37-30(43)38-31-41(28(42)17-46-31)27-15-14-24(44-4)16-25(27)19(2)3)20-6-8-21(9-7-20)29-36-18-40(39-29)22-10-12-23(13-11-22)45-32(33,34)35/h6-16,18-19,26H,5,17H2,1-4H3,(H,37,43)
• InChIKey: BXUZLOQZKFDETO-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The IUPAC name of 1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 123556654) is 1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

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

The canonical SMILES for 1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is CCC(NC(=O)N=C1SCC(=O)N1c1ccc(OC)cc1C(C)C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is BXUZLOQZKFDETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O4S/c1-5-26(37-30(43)38-31-41(28(42)17-46-31)27-15-14-24(44-4)16-25(27)19(2)3)20-6-8-21(9-7-20)29-36-18-40(39-29)22-10-12-23(13-11-22)45-32(33,34)35/h6-16,18-19,26H,5,17H2,1-4H3,(H,37,43).

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

1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 652.70 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 123556654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).