tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate

C25H26Cl2N2O3S — CID 161040163

About tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate

tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate (PubChem CID 161040163) has the molecular formula C25H26Cl2N2O3S and a molecular weight of 505.47 g/mol. Its IUPAC name is tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
• PubChem CID: 161040163
• Molecular Formula: C25H26Cl2N2O3S
• Molecular Weight: 505.47 g/mol
• Exact Mass: 504.10
• IUPAC Name: tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)OCc1cc(C3=NSC(C)(c4cc(Cl)cc(Cl)c4)C3)ccc12
• InChI: InChI=1S/C25H26Cl2N2O3S/c1-23(2,3)32-22(30)29-13-25(14-29)20-6-5-15(7-16(20)12-31-25)21-11-24(4,33-28-21)17-8-18(26)10-19(27)9-17/h5-10H,11-14H2,1-4H3
• InChIKey: UATWHJQYVKLQAP-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.47
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

The IUPAC name of tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate (CID 161040163) is tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)OCc1cc(C3=NSC(C)(c4cc(Cl)cc(Cl)c4)C3)ccc12.

What is the InChIKey of tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

The InChIKey is UATWHJQYVKLQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O3S/c1-23(2,3)32-22(30)29-13-25(14-29)20-6-5-15(7-16(20)12-31-25)21-11-24(4,33-28-21)17-8-18(26)10-19(27)9-17/h5-10H,11-14H2,1-4H3.

What are the key properties of tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate has a molecular weight of 505.47 g/mol, XLogP of 6.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 161040163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).