tert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

C16H19ClN2O3S — CID 163272422

IUPACtert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1sc(Cl)nc1C2=C=O
InChIInChI=1S/C16H19ClN2O3S/c1-15(2,3)22-14(21)19-6-4-16(5-7-19)8-11-12(10(16)9-20)18-13(17)23-11/h4-8H2,1-3H3
InChIKeySDGUBEXWXZENRH-UHFFFAOYSA-N
MW354.86 g/mol
LogP3.58
Rot. Bonds

About tert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

tert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 163272422) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
PubChem CID163272422
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Nametert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1sc(Cl)nc1C2=C=O
InChIInChI=1S/C16H19ClN2O3S/c1-15(2,3)22-14(21)19-6-4-16(5-7-19)8-11-12(10(16)9-20)18-13(17)23-11/h4-8H2,1-3H3
InChIKeySDGUBEXWXZENRH-UHFFFAOYSA-N
XLogP3.58
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (CID 163272422) is tert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1sc(Cl)nc1C2=C=O.
What is the InChIKey of tert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The InChIKey is SDGUBEXWXZENRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-15(2,3)22-14(21)19-6-4-16(5-7-19)8-11-12(10(16)9-20)18-13(17)23-11/h4-8H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
tert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 354.86 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 163272422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).