1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea

C33H31F3N6O4S — CID 152857606

About 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea

1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea (PubChem CID 152857606) has the molecular formula C33H31F3N6O4S and a molecular weight of 664.71 g/mol. Its IUPAC name is 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea
• PubChem CID: 152857606
• Molecular Formula: C33H31F3N6O4S
• Molecular Weight: 664.71 g/mol
• Exact Mass: 664.21
• IUPAC Name: 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea
• SMILES: COc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)N/C(C)=C(\C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C33H31F3N6O4S/c1-19(2)27-15-14-26(45-5)16-28(27)42-29(43)17-47-32(42)39-31(44)38-21(4)20(3)22-6-8-23(9-7-22)30-37-18-41(40-30)24-10-12-25(13-11-24)46-33(34,35)36/h6-16,18-19H,17H2,1-5H3,(H,38,44)/b21-20+,39-32?
• InChIKey: TWWNTRMSPQXVBT-UALZMTPHSA-N
• XLogP: 7.56
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.71
LogP ≤ 5	7.56
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-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea?

The IUPAC name of 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea (CID 152857606) is 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea.

What is the SMILES notation for 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea?

The canonical SMILES for 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea is COc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)N/C(C)=C(\C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea?

The InChIKey is TWWNTRMSPQXVBT-UALZMTPHSA-N. The full InChI is InChI=1S/C33H31F3N6O4S/c1-19(2)27-15-14-26(45-5)16-28(27)42-29(43)17-47-32(42)39-31(44)38-21(4)20(3)22-6-8-23(9-7-22)30-37-18-41(40-30)24-10-12-25(13-11-24)46-33(34,35)36/h6-16,18-19H,17H2,1-5H3,(H,38,44)/b21-20+,39-32?.

What are the key properties of 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea?

1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea has a molecular weight of 664.71 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea is sourced from PubChem (CID 152857606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).