ethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate

C15H16N2O3S — CID 44565649

IUPACethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/N1CCNC1=S)C(=O)c1ccccc1
InChIInChI=1S/C15H16N2O3S/c1-2-20-14(19)12(10-17-9-8-16-15(17)21)13(18)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,16,21)/b12-10+
InChIKeyQTJLBLSHLXKHBJ-ZRDIBKRKSA-N
MW304.37 g/mol
LogP1.51
Rot. Bonds5

About ethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate

ethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate (PubChem CID 44565649) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate
PubChem CID44565649
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/N1CCNC1=S)C(=O)c1ccccc1
InChIInChI=1S/C15H16N2O3S/c1-2-20-14(19)12(10-17-9-8-16-15(17)21)13(18)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,16,21)/b12-10+
InChIKeyQTJLBLSHLXKHBJ-ZRDIBKRKSA-N
XLogP1.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate (CID 44565649) is ethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate is CCOC(=O)/C(=C/N1CCNC1=S)C(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate?
The InChIKey is QTJLBLSHLXKHBJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-2-20-14(19)12(10-17-9-8-16-15(17)21)13(18)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,16,21)/b12-10+.
What are the key properties of ethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate?
ethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate has a molecular weight of 304.37 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate is sourced from PubChem (CID 44565649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).