methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C23H24N2O6S — CID 126068471

IUPACmethyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(OC)c(OC)cc1C
InChIInChI=1S/C23H24N2O6S/c1-14-10-19(29-3)20(30-4)12-15(14)11-18-22(27)25(16-6-8-17(28-2)9-7-16)23(32)24(18)13-21(26)31-5/h6-12H,13H2,1-5H3/b18-11-
InChIKeyNECSZQOKDYPEQU-WQRHYEAKSA-N
MW456.52 g/mol
LogP3.17
Rot. Bonds7

About methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126068471) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID126068471
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Namemethyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(OC)c(OC)cc1C
InChIInChI=1S/C23H24N2O6S/c1-14-10-19(29-3)20(30-4)12-15(14)11-18-22(27)25(16-6-8-17(28-2)9-7-16)23(32)24(18)13-21(26)31-5/h6-12H,13H2,1-5H3/b18-11-
InChIKeyNECSZQOKDYPEQU-WQRHYEAKSA-N
XLogP3.17
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.17
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-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126066688
methyl 2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 4123270
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-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 6368309
methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126064145
methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126068263
methyl 2-[(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126061126
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-chlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126065419
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-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2188444
methyl 2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126065440

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126068471) is methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(OC)c(OC)cc1C.
What is the InChIKey of methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is NECSZQOKDYPEQU-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-14-10-19(29-3)20(30-4)12-15(14)11-18-22(27)25(16-6-8-17(28-2)9-7-16)23(32)24(18)13-21(26)31-5/h6-12H,13H2,1-5H3/b18-11-.
What are the key properties of methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 456.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126068471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).