[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate

C15H14Cl2N2O2S — CID 154775836

IUPAC[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate
SMILESCSC=CC(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N2O2S/c1-22-7-4-15(20)21-14(9-19-6-5-18-10-19)12-3-2-11(16)8-13(12)17/h2-8,10,14H,9H2,1H3
InChIKeyVRPQLOWBINSTRR-UHFFFAOYSA-N
MW357.26 g/mol
LogP4.35
Rot. Bonds6

About [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate (PubChem CID 154775836) has the molecular formula C15H14Cl2N2O2S and a molecular weight of 357.26 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate
PubChem CID154775836
Molecular FormulaC15H14Cl2N2O2S
Molecular Weight357.26 g/mol
Exact Mass356.02
IUPAC Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate
SMILESCSC=CC(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N2O2S/c1-22-7-4-15(20)21-14(9-19-6-5-18-10-19)12-3-2-11(16)8-13(12)17/h2-8,10,14H,9H2,1H3
InChIKeyVRPQLOWBINSTRR-UHFFFAOYSA-N
XLogP4.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride
CID 155545468
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate
CID 21422347
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate
CID 140542063
1-[2-(2,4-dichlorophenyl)-2-prop-1-enoxyethyl]imidazole
CID 54337740
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate
CID 54353590
1-[2-(2,4-dichlorophenyl)-2-(2-methylprop-2-enoxy)ethyl]imidazole
CID 3009144
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;rhodium
CID 142358126
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate
CID 166236019
[(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate
CID 164575855
1-[2-(2,4-dichlorophenyl)-2-pent-4-enoxyethyl]imidazole
CID 3009148
4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid
CID 167507029
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione
CID 54137183

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate (CID 154775836) is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate is CSC=CC(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate?
The InChIKey is VRPQLOWBINSTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2S/c1-22-7-4-15(20)21-14(9-19-6-5-18-10-19)12-3-2-11(16)8-13(12)17/h2-8,10,14H,9H2,1H3.
What are the key properties of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate?
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate has a molecular weight of 357.26 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 154775836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).