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

C33H30F3N5O2S — CID 159535739

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

N-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide (PubChem CID 159535739) has the molecular formula C33H30F3N5O2S and a molecular weight of 617.70 g/mol. Its IUPAC name is N-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide
• PubChem CID: 159535739
• Molecular Formula: C33H30F3N5O2S
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.21
• IUPAC Name: N-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide
• SMILES: Cc1cs/c(=N\C(=O)CC2CC2c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)n1-c1ccccc1C(C)C
• InChI: InChI=1S/C33H30F3N5O2S/c1-20(2)27-6-4-5-7-29(27)41-21(3)18-44-32(41)38-30(42)17-24-16-28(24)22-8-10-23(11-9-22)31-37-19-40(39-31)25-12-14-26(15-13-25)43-33(34,35)36/h4-15,18-20,24,28H,16-17H2,1-3H3/b38-32-
• InChIKey: MDODFDVTYFLRLI-IFZQRFIDSA-N
• XLogP: 7.74
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide (CID 159535739) is N-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-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-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide?

The canonical SMILES for N-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide is Cc1cs/c(=N\C(=O)CC2CC2c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)n1-c1ccccc1C(C)C.

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

The InChIKey is MDODFDVTYFLRLI-IFZQRFIDSA-N. The full InChI is InChI=1S/C33H30F3N5O2S/c1-20(2)27-6-4-5-7-29(27)41-21(3)18-44-32(41)38-30(42)17-24-16-28(24)22-8-10-23(11-9-22)31-37-19-40(39-31)25-12-14-26(15-13-25)43-33(34,35)36/h4-15,18-20,24,28H,16-17H2,1-3H3/b38-32-.

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

N-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide has a molecular weight of 617.70 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide is sourced from PubChem (CID 159535739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).