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

C40H31N3O3S — CID 91511832

IUPAC2-[[5-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=NC(=O)C(=Cc2ccc(/C=C/c3ccc(Nc4ccc(C=C(c5ccccc5)c5ccccc5)cc4)cc3)cc2)N1
InChIInChI=1S/C40H31N3O3S/c44-38(45)27-47-40-42-37(39(46)43-40)26-31-15-13-28(14-16-31)11-12-29-17-21-34(22-18-29)41-35-23-19-30(20-24-35)25-36(32-7-3-1-4-8-32)33-9-5-2-6-10-33/h1-26,41H,27H2,(H,44,45)(H,42,43,46)/b12-11+,37-26?
InChIKeyVXXYFTBAWVCYTA-JYPFCQQDSA-N
MW633.77 g/mol
LogP8.83
Rot. Bonds10

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

2-[[5-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid (PubChem CID 91511832) has the molecular formula C40H31N3O3S and a molecular weight of 633.77 g/mol. Its IUPAC name is 2-[[5-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid
PubChem CID91511832
Molecular FormulaC40H31N3O3S
Molecular Weight633.77 g/mol
Exact Mass633.21
IUPAC Name2-[[5-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=NC(=O)C(=Cc2ccc(/C=C/c3ccc(Nc4ccc(C=C(c5ccccc5)c5ccccc5)cc4)cc3)cc2)N1
InChIInChI=1S/C40H31N3O3S/c44-38(45)27-47-40-42-37(39(46)43-40)26-31-15-13-28(14-16-31)11-12-29-17-21-34(22-18-29)41-35-23-19-30(20-24-35)25-36(32-7-3-1-4-8-32)33-9-5-2-6-10-33/h1-26,41H,27H2,(H,44,45)(H,42,43,46)/b12-11+,37-26?
InChIKeyVXXYFTBAWVCYTA-JYPFCQQDSA-N
XLogP8.83
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 58.83
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-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid (CID 91511832) is 2-[[5-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]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-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]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(Nc4ccc(C=C(c5ccccc5)c5ccccc5)cc4)cc3)cc2)N1.
What is the InChIKey of 2-[[5-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is VXXYFTBAWVCYTA-JYPFCQQDSA-N. The full InChI is InChI=1S/C40H31N3O3S/c44-38(45)27-47-40-42-37(39(46)43-40)26-31-15-13-28(14-16-31)11-12-29-17-21-34(22-18-29)41-35-23-19-30(20-24-35)25-36(32-7-3-1-4-8-32)33-9-5-2-6-10-33/h1-26,41H,27H2,(H,44,45)(H,42,43,46)/b12-11+,37-26?.
What are the key properties of 2-[[5-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
2-[[5-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 633.77 g/mol, XLogP of 8.83, 10 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-[4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]methylidene]-4-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 91511832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).