6-[5-(3-chloro-4,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]

C26H22ClF3N4OS — CID 145124108

About 6-[5-(3-chloro-4,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]

6-[5-(3-chloro-4,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine] (PubChem CID 145124108) has the molecular formula C26H22ClF3N4OS and a molecular weight of 531.00 g/mol. Its IUPAC name is 6-[5-(3-chloro-4,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine].

Molecular Properties

• Compound Name: 6-[5-(3-chloro-4,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]
• PubChem CID: 145124108
• Molecular Formula: C26H22ClF3N4OS
• Molecular Weight: 531.00 g/mol
• Exact Mass: 530.12
• IUPAC Name: 6-[5-(3-chloro-4,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]
• SMILES: Cc1cc(C2(C(F)(F)F)CC(c3ccc4c(c3)COC43CN(c4ncccn4)C3)=NS2)cc(Cl)c1C
• InChI: InChI=1S/C26H22ClF3N4OS/c1-15-8-19(10-21(27)16(15)2)25(26(28,29)30)11-22(33-36-25)17-4-5-20-18(9-17)12-35-24(20)13-34(14-24)23-31-6-3-7-32-23/h3-10H,11-14H2,1-2H3
• InChIKey: JUVBBPIMEPZWPF-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 50.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.00
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-chloro-4,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]?

The IUPAC name of 6-[5-(3-chloro-4,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine] (CID 145124108) is 6-[5-(3-chloro-4,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine].

What is the SMILES notation for 6-[5-(3-chloro-4,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]?

The canonical SMILES for 6-[5-(3-chloro-4,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine] is Cc1cc(C2(C(F)(F)F)CC(c3ccc4c(c3)COC43CN(c4ncccn4)C3)=NS2)cc(Cl)c1C.

What is the InChIKey of 6-[5-(3-chloro-4,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]?

The InChIKey is JUVBBPIMEPZWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4OS/c1-15-8-19(10-21(27)16(15)2)25(26(28,29)30)11-22(33-36-25)17-4-5-20-18(9-17)12-35-24(20)13-34(14-24)23-31-6-3-7-32-23/h3-10H,11-14H2,1-2H3.

What are the key properties of 6-[5-(3-chloro-4,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]?

6-[5-(3-chloro-4,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine] has a molecular weight of 531.00 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(3-chloro-4,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine] is sourced from PubChem (CID 145124108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).