N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide

C32H28F3N7O4S — CID 161369300

About N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide

N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide (PubChem CID 161369300) has the molecular formula C32H28F3N7O4S and a molecular weight of 663.68 g/mol. Its IUPAC name is N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide
• PubChem CID: 161369300
• Molecular Formula: C32H28F3N7O4S
• Molecular Weight: 663.68 g/mol
• Exact Mass: 663.19
• IUPAC Name: N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide
• SMILES: CC(C)c1ccccc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2nc(NC(=O)C3CC3)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H28F3N7O4S/c1-18(2)24-5-3-4-6-25(24)41-26(43)17-47-31(41)39-30(45)36-21-11-9-19(10-12-21)27-37-29(38-28(44)20-7-8-20)42(40-27)22-13-15-23(16-14-22)46-32(33,34)35/h3-6,9-16,18,20H,7-8,17H2,1-2H3,(H,36,45)(H,37,38,40,44)
• InChIKey: VQGDHRFYQVRIOK-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 130.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.68
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
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-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide (CID 161369300) is N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide is CC(C)c1ccccc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2nc(NC(=O)C3CC3)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide?

The InChIKey is VQGDHRFYQVRIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O4S/c1-18(2)24-5-3-4-6-25(24)41-26(43)17-47-31(41)39-30(45)36-21-11-9-19(10-12-21)27-37-29(38-28(44)20-7-8-20)42(40-27)22-13-15-23(16-14-22)46-32(33,34)35/h3-6,9-16,18,20H,7-8,17H2,1-2H3,(H,36,45)(H,37,38,40,44).

What are the key properties of N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide?

N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide has a molecular weight of 663.68 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 161369300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).