2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid

C48H37N3O3S — CID 90958963

IUPAC2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=NC(=O)C(=Cc2ccc(/C=C/c3ccc(/C=C/c4ccc(Nc5ccc(C=C(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)N1
InChIInChI=1S/C48H37N3O3S/c52-46(53)33-55-48-50-45(47(54)51-48)32-39-21-19-36(20-22-39)16-15-34-11-13-35(14-12-34)17-18-37-23-27-42(28-24-37)49-43-29-25-38(26-30-43)31-44(40-7-3-1-4-8-40)41-9-5-2-6-10-41/h1-32,49H,33H2,(H,52,53)(H,50,51,54)/b16-15+,18-17+,45-32?
InChIKeyHSZCQXNXDCIQRX-WTCYVVQOSA-N
MW735.91 g/mol
LogP11.00
Rot. Bonds12

About 2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid

2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid (PubChem CID 90958963) has the molecular formula C48H37N3O3S and a molecular weight of 735.91 g/mol. Its IUPAC name is 2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid
PubChem CID90958963
Molecular FormulaC48H37N3O3S
Molecular Weight735.91 g/mol
Exact Mass735.26
IUPAC Name2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=NC(=O)C(=Cc2ccc(/C=C/c3ccc(/C=C/c4ccc(Nc5ccc(C=C(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)N1
InChIInChI=1S/C48H37N3O3S/c52-46(53)33-55-48-50-45(47(54)51-48)32-39-21-19-36(20-22-39)16-15-34-11-13-35(14-12-34)17-18-37-23-27-42(28-24-37)49-43-29-25-38(26-30-43)31-44(40-7-3-1-4-8-40)41-9-5-2-6-10-41/h1-32,49H,33H2,(H,52,53)(H,50,51,54)/b16-15+,18-17+,45-32?
InChIKeyHSZCQXNXDCIQRX-WTCYVVQOSA-N
XLogP11.00
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.91
LogP ≤ 511.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid (CID 90958963) is 2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid is O=C(O)CSC1=NC(=O)C(=Cc2ccc(/C=C/c3ccc(/C=C/c4ccc(Nc5ccc(C=C(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)N1.
What is the InChIKey of 2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is HSZCQXNXDCIQRX-WTCYVVQOSA-N. The full InChI is InChI=1S/C48H37N3O3S/c52-46(53)33-55-48-50-45(47(54)51-48)32-39-21-19-36(20-22-39)16-15-34-11-13-35(14-12-34)17-18-37-23-27-42(28-24-37)49-43-29-25-38(26-30-43)31-44(40-7-3-1-4-8-40)41-9-5-2-6-10-41/h1-32,49H,33H2,(H,52,53)(H,50,51,54)/b16-15+,18-17+,45-32?.
What are the key properties of 2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 735.91 g/mol, XLogP of 11.00, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-[(E)-2-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 90958963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).