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

C19H28ClN3O3S2 — CID 142433800

IUPACtert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1nc(Cl)sc1/C2=N\[S@](=O)C(C)(C)C
InChIInChI=1S/C19H28ClN3O3S2/c1-17(2,3)26-16(24)23-9-7-19(8-10-23)11-12-13(27-15(20)21-12)14(19)22-28(25)18(4,5)6/h7-11H2,1-6H3/b22-14+/t28-/m1/s1
InChIKeyONIBTBFRDNFWLR-NAAOHXBZSA-N
MW446.04 g/mol
LogP4.62
Rot. Bonds1

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

tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 142433800) has the molecular formula C19H28ClN3O3S2 and a molecular weight of 446.04 g/mol. Its IUPAC name is tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
PubChem CID142433800
Molecular FormulaC19H28ClN3O3S2
Molecular Weight446.04 g/mol
Exact Mass445.13
IUPAC Nametert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1nc(Cl)sc1/C2=N\[S@](=O)C(C)(C)C
InChIInChI=1S/C19H28ClN3O3S2/c1-17(2,3)26-16(24)23-9-7-19(8-10-23)11-12-13(27-15(20)21-12)14(19)22-28(25)18(4,5)6/h7-11H2,1-6H3/b22-14+/t28-/m1/s1
InChIKeyONIBTBFRDNFWLR-NAAOHXBZSA-N
XLogP4.62
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.04
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 135337344
tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142433927
tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142433990
tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142434093
tert-butyl (4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142434131
tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 146537254
tert-butyl (6S)-6-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 148045745
tert-butyl 6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 148797222
tert-butyl 4-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 149048268
tert-butyl 2-chloro-6-(oxomethylidene)spiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 153560328
tert-butyl (4E)-2'-tert-butyl-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 153580366
(4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
CID 155089444

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (CID 142433800) is tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1nc(Cl)sc1/C2=N\[S@](=O)C(C)(C)C.
What is the InChIKey of tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The InChIKey is ONIBTBFRDNFWLR-NAAOHXBZSA-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(27-15(20)21-12)14(19)22-28(25)18(4,5)6/h7-11H2,1-6H3/b22-14+/t28-/m1/s1.
What are the key properties of tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-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 (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 142433800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).