3-methyl-4-[6-[5-(trifluoromethyl)-5-(3,4,5-trimethylphenyl)-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]cyclobut-3-ene-1,2-dione

C28H25F3N2O3S — CID 146686084

About 3-methyl-4-[6-[5-(trifluoromethyl)-5-(3,4,5-trimethylphenyl)-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]cyclobut-3-ene-1,2-dione

3-methyl-4-[6-[5-(trifluoromethyl)-5-(3,4,5-trimethylphenyl)-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]cyclobut-3-ene-1,2-dione (PubChem CID 146686084) has the molecular formula C28H25F3N2O3S and a molecular weight of 526.58 g/mol. Its IUPAC name is 3-methyl-4-[6-[5-(trifluoromethyl)-5-(3,4,5-trimethylphenyl)-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-methyl-4-[6-[5-(trifluoromethyl)-5-(3,4,5-trimethylphenyl)-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]cyclobut-3-ene-1,2-dione
• PubChem CID: 146686084
• Molecular Formula: C28H25F3N2O3S
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.15
• IUPAC Name: 3-methyl-4-[6-[5-(trifluoromethyl)-5-(3,4,5-trimethylphenyl)-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]cyclobut-3-ene-1,2-dione
• SMILES: Cc1cc(C2(C(F)(F)F)CC(c3ccc4c(c3)COC43CN(c4c(C)c(=O)c4=O)C3)=NS2)cc(C)c1C
• InChI: InChI=1S/C28H25F3N2O3S/c1-14-7-20(8-15(2)16(14)3)27(28(29,30)31)10-22(32-37-27)18-5-6-21-19(9-18)11-36-26(21)12-33(13-26)23-17(4)24(34)25(23)35/h5-9H,10-13H2,1-4H3
• InChIKey: PPRYDHZHMMDPSY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 58.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[6-[5-(trifluoromethyl)-5-(3,4,5-trimethylphenyl)-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-methyl-4-[6-[5-(trifluoromethyl)-5-(3,4,5-trimethylphenyl)-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]cyclobut-3-ene-1,2-dione (CID 146686084) is 3-methyl-4-[6-[5-(trifluoromethyl)-5-(3,4,5-trimethylphenyl)-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-methyl-4-[6-[5-(trifluoromethyl)-5-(3,4,5-trimethylphenyl)-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-methyl-4-[6-[5-(trifluoromethyl)-5-(3,4,5-trimethylphenyl)-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]cyclobut-3-ene-1,2-dione is Cc1cc(C2(C(F)(F)F)CC(c3ccc4c(c3)COC43CN(c4c(C)c(=O)c4=O)C3)=NS2)cc(C)c1C.

What is the InChIKey of 3-methyl-4-[6-[5-(trifluoromethyl)-5-(3,4,5-trimethylphenyl)-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]cyclobut-3-ene-1,2-dione?

The InChIKey is PPRYDHZHMMDPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O3S/c1-14-7-20(8-15(2)16(14)3)27(28(29,30)31)10-22(32-37-27)18-5-6-21-19(9-18)11-36-26(21)12-33(13-26)23-17(4)24(34)25(23)35/h5-9H,10-13H2,1-4H3.

What are the key properties of 3-methyl-4-[6-[5-(trifluoromethyl)-5-(3,4,5-trimethylphenyl)-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]cyclobut-3-ene-1,2-dione?

3-methyl-4-[6-[5-(trifluoromethyl)-5-(3,4,5-trimethylphenyl)-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 526.58 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[6-[5-(trifluoromethyl)-5-(3,4,5-trimethylphenyl)-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146686084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).