N-ethyl-N-[3-[(2Z)-2-[[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylimino]-4-oxo-1,3-thiazolidin-3-yl]-4-propan-2-ylphenyl]acetamide

C33H32F3N7O4S — CID 155581101

About N-ethyl-N-[3-[(2Z)-2-[[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylimino]-4-oxo-1,3-thiazolidin-3-yl]-4-propan-2-ylphenyl]acetamide

N-ethyl-N-[3-[(2Z)-2-[[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylimino]-4-oxo-1,3-thiazolidin-3-yl]-4-propan-2-ylphenyl]acetamide (PubChem CID 155581101) has the molecular formula C33H32F3N7O4S and a molecular weight of 679.73 g/mol. Its IUPAC name is N-ethyl-N-[3-[(2Z)-2-[[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylimino]-4-oxo-1,3-thiazolidin-3-yl]-4-propan-2-ylphenyl]acetamide.

Molecular Properties

• Compound Name: N-ethyl-N-[3-[(2Z)-2-[[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylimino]-4-oxo-1,3-thiazolidin-3-yl]-4-propan-2-ylphenyl]acetamide
• PubChem CID: 155581101
• Molecular Formula: C33H32F3N7O4S
• Molecular Weight: 679.73 g/mol
• Exact Mass: 679.22
• IUPAC Name: N-ethyl-N-[3-[(2Z)-2-[[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylimino]-4-oxo-1,3-thiazolidin-3-yl]-4-propan-2-ylphenyl]acetamide
• SMILES: CCN(C(C)=O)c1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2C)c1
• InChI: InChI=1S/C33H32F3N7O4S/c1-6-41(21(5)44)24-10-13-26(19(2)3)28(16-24)43-29(45)17-48-32(43)39-31(46)38-27-14-7-22(15-20(27)4)30-37-18-42(40-30)23-8-11-25(12-9-23)47-33(34,35)36/h7-16,18-19H,6,17H2,1-5H3,(H,38,46)/b39-32-
• InChIKey: LSQGKKGKEMUTHV-IJGATTDUSA-N
• XLogP: 7.31
• TPSA: 122.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.73
LogP ≤ 5	7.31
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 N-ethyl-N-[3-[(2Z)-2-[[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylimino]-4-oxo-1,3-thiazolidin-3-yl]-4-propan-2-ylphenyl]acetamide?

The IUPAC name of N-ethyl-N-[3-[(2Z)-2-[[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylimino]-4-oxo-1,3-thiazolidin-3-yl]-4-propan-2-ylphenyl]acetamide (CID 155581101) is N-ethyl-N-[3-[(2Z)-2-[[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylimino]-4-oxo-1,3-thiazolidin-3-yl]-4-propan-2-ylphenyl]acetamide.

What is the SMILES notation for N-ethyl-N-[3-[(2Z)-2-[[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylimino]-4-oxo-1,3-thiazolidin-3-yl]-4-propan-2-ylphenyl]acetamide?

The canonical SMILES for N-ethyl-N-[3-[(2Z)-2-[[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylimino]-4-oxo-1,3-thiazolidin-3-yl]-4-propan-2-ylphenyl]acetamide is CCN(C(C)=O)c1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2C)c1.

What is the InChIKey of N-ethyl-N-[3-[(2Z)-2-[[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylimino]-4-oxo-1,3-thiazolidin-3-yl]-4-propan-2-ylphenyl]acetamide?

The InChIKey is LSQGKKGKEMUTHV-IJGATTDUSA-N. The full InChI is InChI=1S/C33H32F3N7O4S/c1-6-41(21(5)44)24-10-13-26(19(2)3)28(16-24)43-29(45)17-48-32(43)39-31(46)38-27-14-7-22(15-20(27)4)30-37-18-42(40-30)23-8-11-25(12-9-23)47-33(34,35)36/h7-16,18-19H,6,17H2,1-5H3,(H,38,46)/b39-32-.

What are the key properties of N-ethyl-N-[3-[(2Z)-2-[[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylimino]-4-oxo-1,3-thiazolidin-3-yl]-4-propan-2-ylphenyl]acetamide?

N-ethyl-N-[3-[(2Z)-2-[[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylimino]-4-oxo-1,3-thiazolidin-3-yl]-4-propan-2-ylphenyl]acetamide has a molecular weight of 679.73 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[3-[(2Z)-2-[[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylimino]-4-oxo-1,3-thiazolidin-3-yl]-4-propan-2-ylphenyl]acetamide is sourced from PubChem (CID 155581101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).