2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid

C26H29NO5S2 — CID 24796904

IUPAC2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid
SMILESCc1ccc(/C=C2\CN(C(=O)CCSCCS(=O)(=O)O)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C26H29NO5S2/c1-19-3-7-21(8-4-19)15-23-17-27(25(28)11-12-33-13-14-34(30,31)32)18-24(26(23)29)16-22-9-5-20(2)6-10-22/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,30,31,32)/b23-15+,24-16+
InChIKeyZBTYBOWOPOOMEM-DFEHQXHXSA-N
MW499.65 g/mol
LogP4.19
Rot. Bonds8

About 2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid

2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid (PubChem CID 24796904) has the molecular formula C26H29NO5S2 and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid
PubChem CID24796904
Molecular FormulaC26H29NO5S2
Molecular Weight499.65 g/mol
Exact Mass499.15
IUPAC Name2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid
SMILESCc1ccc(/C=C2\CN(C(=O)CCSCCS(=O)(=O)O)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C26H29NO5S2/c1-19-3-7-21(8-4-19)15-23-17-27(25(28)11-12-33-13-14-34(30,31)32)18-24(26(23)29)16-22-9-5-20(2)6-10-22/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,30,31,32)/b23-15+,24-16+
InChIKeyZBTYBOWOPOOMEM-DFEHQXHXSA-N
XLogP4.19
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid?
The IUPAC name of 2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid (CID 24796904) is 2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid.
What is the SMILES notation for 2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid?
The canonical SMILES for 2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid is Cc1ccc(/C=C2\CN(C(=O)CCSCCS(=O)(=O)O)C/C(=C\c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid?
The InChIKey is ZBTYBOWOPOOMEM-DFEHQXHXSA-N. The full InChI is InChI=1S/C26H29NO5S2/c1-19-3-7-21(8-4-19)15-23-17-27(25(28)11-12-33-13-14-34(30,31)32)18-24(26(23)29)16-22-9-5-20(2)6-10-22/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,30,31,32)/b23-15+,24-16+.
What are the key properties of 2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid?
2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid has a molecular weight of 499.65 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid is sourced from PubChem (CID 24796904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).