tert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate

C32H32ClNO3S — CID 156633660

IUPACtert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1NC(c2ccc(Cl)cc2)C2(CSC/C(=C\c3ccccc3)C2=O)C1c1ccccc1
InChIInChI=1S/C32H32ClNO3S/c1-31(2,3)37-30(36)27-26(22-12-8-5-9-13-22)32(28(34-27)23-14-16-25(33)17-15-23)20-38-19-24(29(32)35)18-21-10-6-4-7-11-21/h4-18,26-28,34H,19-20H2,1-3H3/b24-18+
InChIKeyGGZCYHWLJBJFKR-HKOYGPOVSA-N
MW546.13 g/mol
LogP6.86
Rot. Bonds4

About tert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate

tert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 156633660) has the molecular formula C32H32ClNO3S and a molecular weight of 546.13 g/mol. Its IUPAC name is tert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID156633660
Molecular FormulaC32H32ClNO3S
Molecular Weight546.13 g/mol
Exact Mass545.18
IUPAC Nametert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1NC(c2ccc(Cl)cc2)C2(CSC/C(=C\c3ccccc3)C2=O)C1c1ccccc1
InChIInChI=1S/C32H32ClNO3S/c1-31(2,3)37-30(36)27-26(22-12-8-5-9-13-22)32(28(34-27)23-14-16-25(33)17-15-23)20-38-19-24(29(32)35)18-21-10-6-4-7-11-21/h4-18,26-28,34H,19-20H2,1-3H3/b24-18+
InChIKeyGGZCYHWLJBJFKR-HKOYGPOVSA-N
XLogP6.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.13
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (7Z)-4-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
CID 156633655
tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate
CID 156633664
tert-butyl (7Z)-7-benzylidene-1-(4-fluorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
CID 156633665
tert-butyl (7Z)-4-(3-fluorophenyl)-7-[(3-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
CID 156633668
tert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
CID 156633669
tert-butyl (7Z)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-[(2-methylphenyl)methylidene]-6-oxo-9-thia-2-azaspiro[4.5]decane-3-carboxylate
CID 156633674
methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate
CID 25191943
methyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
CID 46198162
methyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate
CID 54754185
methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-chlorophenyl)-3-phenylpyrrolidine-2-carboxylate
CID 101508472
methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate
CID 134944774
tert-butyl (7Z)-4-(4-cyanophenyl)-7-[(4-cyanophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
CID 156633656

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of tert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (CID 156633660) is tert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for tert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for tert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is CC(C)(C)OC(=O)C1NC(c2ccc(Cl)cc2)C2(CSC/C(=C\c3ccccc3)C2=O)C1c1ccccc1.
What is the InChIKey of tert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is GGZCYHWLJBJFKR-HKOYGPOVSA-N. The full InChI is InChI=1S/C32H32ClNO3S/c1-31(2,3)37-30(36)27-26(22-12-8-5-9-13-22)32(28(34-27)23-14-16-25(33)17-15-23)20-38-19-24(29(32)35)18-21-10-6-4-7-11-21/h4-18,26-28,34H,19-20H2,1-3H3/b24-18+.
What are the key properties of tert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
tert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 546.13 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 156633660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).