1-[2-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-yl]ethyl]-3-[4-[5-(methylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C33H34F5N7O4S — CID 167211741

About 1-[2-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-yl]ethyl]-3-[4-[5-(methylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[2-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-yl]ethyl]-3-[4-[5-(methylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 167211741) has the molecular formula C33H34F5N7O4S and a molecular weight of 719.74 g/mol. Its IUPAC name is 1-[2-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-yl]ethyl]-3-[4-[5-(methylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-yl]ethyl]-3-[4-[5-(methylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 167211741
• Molecular Formula: C33H34F5N7O4S
• Molecular Weight: 719.74 g/mol
• Exact Mass: 719.23
• IUPAC Name: 1-[2-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-yl]ethyl]-3-[4-[5-(methylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: CNc1nc(-c2ccc(NC(=O)NCCC3SCC(=O)N3c3cc(OC)ccc3C(C)C)cc2)nn1-c1ccc(OC(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C33H34F5N7O4S/c1-19(2)25-14-13-24(48-4)17-26(25)44-27(46)18-50-28(44)15-16-40-31(47)41-21-7-5-20(6-8-21)29-42-30(39-3)45(43-29)22-9-11-23(12-10-22)49-33(37,38)32(34,35)36/h5-14,17,19,28H,15-16,18H2,1-4H3,(H,39,42,43)(H2,40,41,47)
• InChIKey: NCOUOGLVFKUOHZ-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.74
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-yl]ethyl]-3-[4-[5-(methylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of 1-[2-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-yl]ethyl]-3-[4-[5-(methylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 167211741) is 1-[2-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-yl]ethyl]-3-[4-[5-(methylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

What is the SMILES notation for 1-[2-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-yl]ethyl]-3-[4-[5-(methylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The canonical SMILES for 1-[2-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-yl]ethyl]-3-[4-[5-(methylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is CNc1nc(-c2ccc(NC(=O)NCCC3SCC(=O)N3c3cc(OC)ccc3C(C)C)cc2)nn1-c1ccc(OC(F)(F)C(F)(F)F)cc1.

What is the InChIKey of 1-[2-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-yl]ethyl]-3-[4-[5-(methylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The InChIKey is NCOUOGLVFKUOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F5N7O4S/c1-19(2)25-14-13-24(48-4)17-26(25)44-27(46)18-50-28(44)15-16-40-31(47)41-21-7-5-20(6-8-21)29-42-30(39-3)45(43-29)22-9-11-23(12-10-22)49-33(37,38)32(34,35)36/h5-14,17,19,28H,15-16,18H2,1-4H3,(H,39,42,43)(H2,40,41,47).

What are the key properties of 1-[2-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-yl]ethyl]-3-[4-[5-(methylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

1-[2-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-yl]ethyl]-3-[4-[5-(methylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 719.74 g/mol, XLogP of 7.26, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-yl]ethyl]-3-[4-[5-(methylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 167211741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).