1-[3-(4-methoxy-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

C32H31F3N6O3S — CID 123506756

About 1-[3-(4-methoxy-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-(4-methoxy-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 123506756) has the molecular formula C32H31F3N6O3S and a molecular weight of 636.70 g/mol. Its IUPAC name is 1-[3-(4-methoxy-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-(4-methoxy-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: 123506756
• Molecular Formula: C32H31F3N6O3S
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.21
• IUPAC Name: 1-[3-(4-methoxy-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: COc1ccc(N2CCSC2=NC(=O)N=CC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C(C)C)c1
• InChI: InChI=1S/C32H31F3N6O3S/c1-20(2)27-17-26(43-4)13-14-28(27)40-15-16-45-31(40)38-30(42)36-18-21(3)22-5-7-23(8-6-22)29-37-19-41(39-29)24-9-11-25(12-10-24)44-32(33,34)35/h5-14,17-21H,15-16H2,1-4H3
• InChIKey: OTUWNLXRJORZGO-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 94.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxy-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-(4-methoxy-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 123506756) is 1-[3-(4-methoxy-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-(4-methoxy-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-(4-methoxy-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 COc1ccc(N2CCSC2=NC(=O)N=CC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C(C)C)c1.

What is the InChIKey of 1-[3-(4-methoxy-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 OTUWNLXRJORZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O3S/c1-20(2)27-17-26(43-4)13-14-28(27)40-15-16-45-31(40)38-30(42)36-18-21(3)22-5-7-23(8-6-22)29-37-19-41(39-29)24-9-11-25(12-10-24)44-32(33,34)35/h5-14,17-21H,15-16H2,1-4H3.

What are the key properties of 1-[3-(4-methoxy-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-(4-methoxy-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 636.70 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methoxy-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 123506756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).