methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C20H18N2O4S — CID 6368309

IUPACmethyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccccc1
InChIInChI=1S/C20H18N2O4S/c1-25-16-10-8-15(9-11-16)22-19(24)17(12-14-6-4-3-5-7-14)21(20(22)27)13-18(23)26-2/h3-12H,13H2,1-2H3/b17-12-
InChIKeyWVQHKYSFZDYYPF-ATVHPVEESA-N
MW382.44 g/mol
LogP2.84
Rot. Bonds5

About methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 6368309) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID6368309
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Namemethyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccccc1
InChIInChI=1S/C20H18N2O4S/c1-25-16-10-8-15(9-11-16)22-19(24)17(12-14-6-4-3-5-7-14)21(20(22)27)13-18(23)26-2/h3-12H,13H2,1-2H3/b17-12-
InChIKeyWVQHKYSFZDYYPF-ATVHPVEESA-N
XLogP2.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.84
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'}

Analyze methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126066688
methyl 2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126068465
methyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2188444
methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126068471
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126065728
methyl 2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126057901
methyl 2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126065440
methyl 2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 4123270
methyl 2-[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126058043
methyl 2-[(5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126063249
methyl 2-[(5Z)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126068315
methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126067028

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 6368309) is methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccccc1.
What is the InChIKey of methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is WVQHKYSFZDYYPF-ATVHPVEESA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-25-16-10-8-15(9-11-16)22-19(24)17(12-14-6-4-3-5-7-14)21(20(22)27)13-18(23)26-2/h3-12H,13H2,1-2H3/b17-12-.
What are the key properties of methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 382.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 6368309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).