methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate

C19H16N2O4S — CID 2260280

IUPACmethyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/NC(=S)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C19H16N2O4S/c1-24-15-9-7-14(8-10-15)21-17(22)16(20-19(21)26)11-12-3-5-13(6-4-12)18(23)25-2/h3-11H,1-2H3,(H,20,26)/b16-11+
InChIKeyYFLNUEXLEUSZQS-LFIBNONCSA-N
MW368.41 g/mol
LogP2.74
Rot. Bonds4

About methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate

methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate (PubChem CID 2260280) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate
PubChem CID2260280
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Namemethyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/NC(=S)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C19H16N2O4S/c1-24-15-9-7-14(8-10-15)21-17(22)16(20-19(21)26)11-12-3-5-13(6-4-12)18(23)25-2/h3-11H,1-2H3,(H,20,26)/b16-11+
InChIKeyYFLNUEXLEUSZQS-LFIBNONCSA-N
XLogP2.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
CID 804620
methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 1356621
2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 7312122
N-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide
CID 3297983
2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 1020666
5-[(2-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 951261
(5E)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1487296
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 60531301
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 9341847
methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 2188784
(5E)-5-benzylidene-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one
CID 37467136
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2133161

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate (CID 2260280) is methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2/NC(=S)N(c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate?
The InChIKey is YFLNUEXLEUSZQS-LFIBNONCSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-24-15-9-7-14(8-10-15)21-17(22)16(20-19(21)26)11-12-3-5-13(6-4-12)18(23)25-2/h3-11H,1-2H3,(H,20,26)/b16-11+.
What are the key properties of methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate?
methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate has a molecular weight of 368.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate is sourced from PubChem (CID 2260280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).