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

C32H32BrNO3S — CID 156633662

IUPACtert-butyl (7Z)-7-benzylidene-1-(4-bromophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1NC(c2ccc(Br)cc2)C2(CSC/C(=C\c3ccccc3)C2=O)C1c1ccccc1
InChIInChI=1S/C32H32BrNO3S/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+
InChIKeyPEBSRSJQJRAMJX-HKOYGPOVSA-N
MW590.58 g/mol
LogP6.97
Rot. Bonds4

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

tert-butyl (7Z)-7-benzylidene-1-(4-bromophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 156633662) has the molecular formula C32H32BrNO3S and a molecular weight of 590.58 g/mol. Its IUPAC name is tert-butyl (7Z)-7-benzylidene-1-(4-bromophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (7Z)-7-benzylidene-1-(4-bromophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID156633662
Molecular FormulaC32H32BrNO3S
Molecular Weight590.58 g/mol
Exact Mass589.13
IUPAC Nametert-butyl (7Z)-7-benzylidene-1-(4-bromophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1NC(c2ccc(Br)cc2)C2(CSC/C(=C\c3ccccc3)C2=O)C1c1ccccc1
InChIInChI=1S/C32H32BrNO3S/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+
InChIKeyPEBSRSJQJRAMJX-HKOYGPOVSA-N
XLogP6.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 56.97
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7Z)-7-benzylidene-1-(4-bromophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of tert-butyl (7Z)-7-benzylidene-1-(4-bromophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (CID 156633662) is tert-butyl (7Z)-7-benzylidene-1-(4-bromophenyl)-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-bromophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for tert-butyl (7Z)-7-benzylidene-1-(4-bromophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is CC(C)(C)OC(=O)C1NC(c2ccc(Br)cc2)C2(CSC/C(=C\c3ccccc3)C2=O)C1c1ccccc1.
What is the InChIKey of tert-butyl (7Z)-7-benzylidene-1-(4-bromophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is PEBSRSJQJRAMJX-HKOYGPOVSA-N. The full InChI is InChI=1S/C32H32BrNO3S/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-bromophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
tert-butyl (7Z)-7-benzylidene-1-(4-bromophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 590.58 g/mol, XLogP of 6.97, 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-bromophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 156633662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).