1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate

C31H28F3N5O4S — CID 162466230

About 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate

1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate (PubChem CID 162466230) has the molecular formula C31H28F3N5O4S and a molecular weight of 623.66 g/mol. Its IUPAC name is 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate.

Molecular Properties

• Compound Name: 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate
• PubChem CID: 162466230
• Molecular Formula: C31H28F3N5O4S
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.18
• IUPAC Name: 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate
• SMILES: CC(Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)OC(=O)/N=C1\SCC(=O)N1c1ccccc1C(C)C
• InChI: InChI=1S/C31H28F3N5O4S/c1-19(2)25-6-4-5-7-26(25)39-27(40)17-44-29(39)36-30(41)42-20(3)16-21-8-10-22(11-9-21)28-35-18-38(37-28)23-12-14-24(15-13-23)43-31(32,33)34/h4-15,18-20H,16-17H2,1-3H3/b36-29-
• InChIKey: IMYUNAWXVHJJFN-JTHRFTPNSA-N
• XLogP: 7.16
• TPSA: 98.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
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-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate?

The IUPAC name of 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate (CID 162466230) is 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate.

What is the SMILES notation for 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate?

The canonical SMILES for 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate is CC(Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)OC(=O)/N=C1\SCC(=O)N1c1ccccc1C(C)C.

What is the InChIKey of 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate?

The InChIKey is IMYUNAWXVHJJFN-JTHRFTPNSA-N. The full InChI is InChI=1S/C31H28F3N5O4S/c1-19(2)25-6-4-5-7-26(25)39-27(40)17-44-29(39)36-30(41)42-20(3)16-21-8-10-22(11-9-21)28-35-18-38(37-28)23-12-14-24(15-13-23)43-31(32,33)34/h4-15,18-20H,16-17H2,1-3H3/b36-29-.

What are the key properties of 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate?

1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate has a molecular weight of 623.66 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate is sourced from PubChem (CID 162466230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).