ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate

C20H21N3O2S — CID 11245566

IUPACethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIInChI=1S/C20H21N3O2S/c1-2-25-19(24)12-5-15-3-8-17(9-4-15)26-18-10-6-16(7-11-18)23-20-21-13-14-22-20/h3-12H,2,13-14H2,1H3,(H2,21,22,23)/b12-5+
InChIKeyUMHOWCYSLVNWRE-LFYBBSHMSA-N
MW367.47 g/mol
LogP3.79
Rot. Bonds6

About ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate

ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate (PubChem CID 11245566) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate
PubChem CID11245566
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Nameethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIInChI=1S/C20H21N3O2S/c1-2-25-19(24)12-5-15-3-8-17(9-4-15)26-18-10-6-16(7-11-18)23-20-21-13-14-22-20/h3-12H,2,13-14H2,1H3,(H2,21,22,23)/b12-5+
InChIKeyUMHOWCYSLVNWRE-LFYBBSHMSA-N
XLogP3.79
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide
CID 163154362
ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate
CID 15982465
N-(4-methylphenyl)-4,5-dihydro-1H-imidazol-2-amine;hydrochloride
CID 52949076
ethyl (E)-3-[4-(2-methoxyethylamino)phenyl]prop-2-enoate
CID 22113287
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl (E)-3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate
CID 141319024
ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate
CID 81252099
ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate
CID 11645580
ethyl (E)-3-[4-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]prop-2-enoate
CID 17450542
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate (CID 11245566) is ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate?
The InChIKey is UMHOWCYSLVNWRE-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-2-25-19(24)12-5-15-3-8-17(9-4-15)26-18-10-6-16(7-11-18)23-20-21-13-14-22-20/h3-12H,2,13-14H2,1H3,(H2,21,22,23)/b12-5+.
What are the key properties of ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate?
ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate has a molecular weight of 367.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate is sourced from PubChem (CID 11245566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).