methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C17H17N3O5S — CID 56689618

IUPACmethyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(C)C(=O)/C1=C\c1ccc(OCC#N)c(OC)c1
InChIInChI=1S/C17H17N3O5S/c1-19-16(22)12(20(17(19)26)10-15(21)24-3)8-11-4-5-13(25-7-6-18)14(9-11)23-2/h4-5,8-9H,7,10H2,1-3H3/b12-8+
InChIKeyAOSKTRGCUOPSCV-XYOKQWHBSA-N
MW375.41 g/mol
LogP1.17
Rot. Bonds6

About methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 56689618) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID56689618
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Namemethyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(C)C(=O)/C1=C\c1ccc(OCC#N)c(OC)c1
InChIInChI=1S/C17H17N3O5S/c1-19-16(22)12(20(17(19)26)10-15(21)24-3)8-11-4-5-13(25-7-6-18)14(9-11)23-2/h4-5,8-9H,7,10H2,1-3H3/b12-8+
InChIKeyAOSKTRGCUOPSCV-XYOKQWHBSA-N
XLogP1.17
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 4625951
methyl 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2189190
methyl 2-[(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2188348
methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 3661296
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)-5-[(4-hydroxy-3-iodophenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2188861
methyl 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126073444
methyl 2-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126059804
methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2190831
2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 6295298
methyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate
CID 3481795
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 56689618) is methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(C)C(=O)/C1=C\c1ccc(OCC#N)c(OC)c1.
What is the InChIKey of methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is AOSKTRGCUOPSCV-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-19-16(22)12(20(17(19)26)10-15(21)24-3)8-11-4-5-13(25-7-6-18)14(9-11)23-2/h4-5,8-9H,7,10H2,1-3H3/b12-8+.
What are the key properties of methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 375.41 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 56689618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).