methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate

C17H16N2O4S — CID 3661296

IUPACmethyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESC#CCOc1ccc(C=C2C(=O)N(C)C(=S)N2CC(=O)OC)cc1
InChIInChI=1S/C17H16N2O4S/c1-4-9-23-13-7-5-12(6-8-13)10-14-16(21)18(2)17(24)19(14)11-15(20)22-3/h1,5-8,10H,9,11H2,2-3H3
InChIKeyJGGLXHPIVRVQMD-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.27
Rot. Bonds5

About methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 3661296) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID3661296
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Namemethyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESC#CCOc1ccc(C=C2C(=O)N(C)C(=S)N2CC(=O)OC)cc1
InChIInChI=1S/C17H16N2O4S/c1-4-9-23-13-7-5-12(6-8-13)10-14-16(21)18(2)17(24)19(14)11-15(20)22-3/h1,5-8,10H,9,11H2,2-3H3
InChIKeyJGGLXHPIVRVQMD-UHFFFAOYSA-N
XLogP1.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

(5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2179597
methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 56689618
methyl 2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 4625951
methyl 2-[(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2188348
methyl 2-[(5Z)-5-[(4-hydroxy-3-iodophenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2188861
methyl 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2189190
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-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 6368309
methyl 2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126068698
(5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2180463
methyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 1309100
methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2189994

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate (CID 3661296) is methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate is C#CCOc1ccc(C=C2C(=O)N(C)C(=S)N2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is JGGLXHPIVRVQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-4-9-23-13-7-5-12(6-8-13)10-14-16(21)18(2)17(24)19(14)11-15(20)22-3/h1,5-8,10H,9,11H2,2-3H3.
What are the key properties of methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 344.39 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 3661296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).