1-[3-[5-methyl-2-(1,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea

C30H25F6N7O4S — CID 175440066

About 1-[3-[5-methyl-2-(1,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea

1-[3-[5-methyl-2-(1,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea (PubChem CID 175440066) has the molecular formula C30H25F6N7O4S and a molecular weight of 693.63 g/mol. Its IUPAC name is 1-[3-[5-methyl-2-(1,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea.

Molecular Properties

• Compound Name: 1-[3-[5-methyl-2-(1,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea
• PubChem CID: 175440066
• Molecular Formula: C30H25F6N7O4S
• Molecular Weight: 693.63 g/mol
• Exact Mass: 693.16
• IUPAC Name: 1-[3-[5-methyl-2-(1,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea
• SMILES: Cc1ccc(OC(F)C(F)F)c(N2C(=O)CSC2=NC(=O)NNC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C30H25F6N7O4S/c1-16-3-12-23(46-26(33)25(31)32)22(13-16)43-24(44)14-48-29(43)38-28(45)40-39-17(2)18-4-6-19(7-5-18)27-37-15-42(41-27)20-8-10-21(11-9-20)47-30(34,35)36/h3-13,15,17,25-26,39H,14H2,1-2H3,(H,40,45)
• InChIKey: JIXAGTQOQXVMFP-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 122.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.63
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-[5-methyl-2-(1,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea (CID 175440066) is 1-[3-[5-methyl-2-(1,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea.

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

The canonical SMILES for 1-[3-[5-methyl-2-(1,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea is Cc1ccc(OC(F)C(F)F)c(N2C(=O)CSC2=NC(=O)NNC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is JIXAGTQOQXVMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N7O4S/c1-16-3-12-23(46-26(33)25(31)32)22(13-16)43-24(44)14-48-29(43)38-28(45)40-39-17(2)18-4-6-19(7-5-18)27-37-15-42(41-27)20-8-10-21(11-9-20)47-30(34,35)36/h3-13,15,17,25-26,39H,14H2,1-2H3,(H,40,45).

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

1-[3-[5-methyl-2-(1,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea has a molecular weight of 693.63 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-methyl-2-(1,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea is sourced from PubChem (CID 175440066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).