methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate

C16H16N2O3S — CID 2189994

IUPACmethyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(C)C(=O)/C1=C/C=C/c1ccccc1
InChIInChI=1S/C16H16N2O3S/c1-17-15(20)13(18(16(17)22)11-14(19)21-2)10-6-9-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3/b9-6+,13-10-
InChIKeyJJBJCCPGOKLNBX-AWTKBBGNSA-N
MW316.38 g/mol
LogP1.82
Rot. Bonds4

About methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 2189994) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID2189994
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Namemethyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(C)C(=O)/C1=C/C=C/c1ccccc1
InChIInChI=1S/C16H16N2O3S/c1-17-15(20)13(18(16(17)22)11-14(19)21-2)10-6-9-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3/b9-6+,13-10-
InChIKeyJJBJCCPGOKLNBX-AWTKBBGNSA-N
XLogP1.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2190831
methyl 2-[(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2188348
methyl 2-[5-[(1-benzylindol-3-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 1021142
methyl 2-[(5Z)-5-[(4-hydroxy-3-iodophenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2188861
methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 6368309
methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 3661296
ethyl 2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 1383933
methyl 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2189190
methyl 2-(5-cinnamylidene-1,3-thiazolidin-3-yl)acetate
CID 139686137
methyl 2-[(5Z)-3-methyl-4-oxo-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 44714364
methyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2190468
methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 56689618

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate (CID 2189994) is methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(C)C(=O)/C1=C/C=C/c1ccccc1.
What is the InChIKey of methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is JJBJCCPGOKLNBX-AWTKBBGNSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-17-15(20)13(18(16(17)22)11-14(19)21-2)10-6-9-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3/b9-6+,13-10-.
What are the key properties of methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 316.38 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 2189994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).