N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide

C33H32F3N5O2S — CID 157372700

About N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide

N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide (PubChem CID 157372700) has the molecular formula C33H32F3N5O2S and a molecular weight of 619.71 g/mol. Its IUPAC name is N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide
• PubChem CID: 157372700
• Molecular Formula: C33H32F3N5O2S
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.22
• IUPAC Name: N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide
• SMILES: Cc1cccc(N2CCS/C2=N\C(=O)CC2CC2c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C
• InChI: InChI=1S/C33H32F3N5O2S/c1-20(2)30-21(3)5-4-6-28(30)40-15-16-44-32(40)38-29(42)18-24-17-27(24)22-7-9-23(10-8-22)31-37-19-41(39-31)25-11-13-26(14-12-25)43-33(34,35)36/h4-14,19-20,24,27H,15-18H2,1-3H3/b38-32-
• InChIKey: BJYJOTYRHQQQNH-IFZQRFIDSA-N
• XLogP: 7.89
• TPSA: 72.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide?

The IUPAC name of N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide (CID 157372700) is N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide.

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

The canonical SMILES for N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide is Cc1cccc(N2CCS/C2=N\C(=O)CC2CC2c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C.

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

The InChIKey is BJYJOTYRHQQQNH-IFZQRFIDSA-N. The full InChI is InChI=1S/C33H32F3N5O2S/c1-20(2)30-21(3)5-4-6-28(30)40-15-16-44-32(40)38-29(42)18-24-17-27(24)22-7-9-23(10-8-22)31-37-19-41(39-31)25-11-13-26(14-12-25)43-33(34,35)36/h4-14,19-20,24,27H,15-18H2,1-3H3/b38-32-.

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

N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide has a molecular weight of 619.71 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide is sourced from PubChem (CID 157372700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).