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

C32H31Cl2NO3S — CID 156633676

IUPACtert-butyl (7Z)-4-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1NC(c2ccccc2)C2(CSC/C(=C\c3ccc(Cl)cc3)C2=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C32H31Cl2NO3S/c1-31(2,3)38-30(37)27-26(21-11-15-25(34)16-12-21)32(28(35-27)22-7-5-4-6-8-22)19-39-18-23(29(32)36)17-20-9-13-24(33)14-10-20/h4-17,26-28,35H,18-19H2,1-3H3/b23-17+
InChIKeyFHLUQRKDUFEKDX-HAVVHWLPSA-N
MW580.58 g/mol
LogP7.52
Rot. Bonds4

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

tert-butyl (7Z)-4-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 156633676) has the molecular formula C32H31Cl2NO3S and a molecular weight of 580.58 g/mol. Its IUPAC name is tert-butyl (7Z)-4-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (7Z)-4-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID156633676
Molecular FormulaC32H31Cl2NO3S
Molecular Weight580.58 g/mol
Exact Mass579.14
IUPAC Nametert-butyl (7Z)-4-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1NC(c2ccccc2)C2(CSC/C(=C\c3ccc(Cl)cc3)C2=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C32H31Cl2NO3S/c1-31(2,3)38-30(37)27-26(21-11-15-25(34)16-12-21)32(28(35-27)22-7-5-4-6-8-22)19-39-18-23(29(32)36)17-20-9-13-24(33)14-10-20/h4-17,26-28,35H,18-19H2,1-3H3/b23-17+
InChIKeyFHLUQRKDUFEKDX-HAVVHWLPSA-N
XLogP7.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.58
LogP ≤ 57.52
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)-4-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of tert-butyl (7Z)-4-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (CID 156633676) is tert-butyl (7Z)-4-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for tert-butyl (7Z)-4-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for tert-butyl (7Z)-4-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is CC(C)(C)OC(=O)C1NC(c2ccccc2)C2(CSC/C(=C\c3ccc(Cl)cc3)C2=O)C1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (7Z)-4-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is FHLUQRKDUFEKDX-HAVVHWLPSA-N. The full InChI is InChI=1S/C32H31Cl2NO3S/c1-31(2,3)38-30(37)27-26(21-11-15-25(34)16-12-21)32(28(35-27)22-7-5-4-6-8-22)19-39-18-23(29(32)36)17-20-9-13-24(33)14-10-20/h4-17,26-28,35H,18-19H2,1-3H3/b23-17+.
What are the key properties of tert-butyl (7Z)-4-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
tert-butyl (7Z)-4-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 580.58 g/mol, XLogP of 7.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7Z)-4-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 156633676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).