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

C21H18N2O6S — CID 2188444

IUPACmethyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O6S/c1-26-15-6-4-14(5-7-15)23-20(25)16(22(21(23)30)11-19(24)27-2)9-13-3-8-17-18(10-13)29-12-28-17/h3-10H,11-12H2,1-2H3/b16-9-
InChIKeyHJPRKIYSBFPLJI-SXGWCWSVSA-N
MW426.45 g/mol
LogP2.57
Rot. Bonds5

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

methyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 2188444) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID2188444
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Namemethyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O6S/c1-26-15-6-4-14(5-7-15)23-20(25)16(22(21(23)30)11-19(24)27-2)9-13-3-8-17-18(10-13)29-12-28-17/h3-10H,11-12H2,1-2H3/b16-9-
InChIKeyHJPRKIYSBFPLJI-SXGWCWSVSA-N
XLogP2.57
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.57
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-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 6368309
methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126063459
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)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126066688
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-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126068471
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)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126065728
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-[(5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 1302462

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 2188444) is methyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is HJPRKIYSBFPLJI-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-26-15-6-4-14(5-7-15)23-20(25)16(22(21(23)30)11-19(24)27-2)9-13-3-8-17-18(10-13)29-12-28-17/h3-10H,11-12H2,1-2H3/b16-9-.
What are the key properties of methyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 426.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 2188444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).