tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

C19H28ClN3O3S2 — CID 142433990

About tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 142433990) has the molecular formula C19H28ClN3O3S2 and a molecular weight of 446.04 g/mol. Its IUPAC name is tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
• PubChem CID: 142433990
• Molecular Formula: C19H28ClN3O3S2
• Molecular Weight: 446.04 g/mol
• Exact Mass: 445.13
• IUPAC Name: tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)Cc1sc(Cl)nc1/C2=N\S(=O)C(C)(C)C
• InChI: InChI=1S/C19H28ClN3O3S2/c1-17(2,3)26-16(24)23-9-7-19(8-10-23)11-12-13(21-15(20)27-12)14(19)22-28(25)18(4,5)6/h7-11H2,1-6H3/b22-14+
• InChIKey: QJFGYEDLDHPRBW-HYARGMPZSA-N
• XLogP: 4.62
• TPSA: 71.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.04
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (CID 142433990) is tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1sc(Cl)nc1/C2=N\S(=O)C(C)(C)C.

What is the InChIKey of tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?

The InChIKey is QJFGYEDLDHPRBW-HYARGMPZSA-N. The full InChI is InChI=1S/C19H28ClN3O3S2/c1-17(2,3)26-16(24)23-9-7-19(8-10-23)11-12-13(21-15(20)27-12)14(19)22-28(25)18(4,5)6/h7-11H2,1-6H3/b22-14+.

What are the key properties of tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?

tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 446.04 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 142433990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).