N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide

C31H26F3N5O3S — CID 147848962

About N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide

N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide (PubChem CID 147848962) has the molecular formula C31H26F3N5O3S and a molecular weight of 605.64 g/mol. Its IUPAC name is N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide
• PubChem CID: 147848962
• Molecular Formula: C31H26F3N5O3S
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.17
• IUPAC Name: N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide
• SMILES: Cc1cccc(C)c1N1C(=O)CS/C1=N\C(=O)CC1(c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1
• InChI: InChI=1S/C31H26F3N5O3S/c1-19-4-3-5-20(2)27(19)39-26(41)17-43-29(39)36-25(40)16-30(14-15-30)22-8-6-21(7-9-22)28-35-18-38(37-28)23-10-12-24(13-11-23)42-31(32,33)34/h3-13,18H,14-17H2,1-2H3/b36-29-
• InChIKey: HULGKPOGFOJVFP-JTHRFTPNSA-N
• XLogP: 6.53
• TPSA: 89.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide?

The IUPAC name of N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide (CID 147848962) is N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide.

What is the SMILES notation for N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide?

The canonical SMILES for N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide is Cc1cccc(C)c1N1C(=O)CS/C1=N\C(=O)CC1(c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1.

What is the InChIKey of N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide?

The InChIKey is HULGKPOGFOJVFP-JTHRFTPNSA-N. The full InChI is InChI=1S/C31H26F3N5O3S/c1-19-4-3-5-20(2)27(19)39-26(41)17-43-29(39)36-25(40)16-30(14-15-30)22-8-6-21(7-9-22)28-35-18-38(37-28)23-10-12-24(13-11-23)42-31(32,33)34/h3-13,18H,14-17H2,1-2H3/b36-29-.

What are the key properties of N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide?

N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide has a molecular weight of 605.64 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide is sourced from PubChem (CID 147848962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).