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

C21H20N2O5S — CID 126066688

IUPACmethyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccccc1OC
InChIInChI=1S/C21H20N2O5S/c1-26-16-10-8-15(9-11-16)23-20(25)17(22(21(23)29)13-19(24)28-3)12-14-6-4-5-7-18(14)27-2/h4-12H,13H2,1-3H3/b17-12-
InChIKeyPHHUPNUUBLKTOQ-ATVHPVEESA-N
MW412.47 g/mol
LogP2.85
Rot. Bonds6

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

methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126066688) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID126066688
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Namemethyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccccc1OC
InChIInChI=1S/C21H20N2O5S/c1-26-16-10-8-15(9-11-16)23-20(25)17(22(21(23)29)13-19(24)28-3)12-14-6-4-5-7-18(14)27-2/h4-12H,13H2,1-3H3/b17-12-
InChIKeyPHHUPNUUBLKTOQ-ATVHPVEESA-N
XLogP2.85
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126058043
methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 6368309
methyl 2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 4123270
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-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126064145
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126058620
methyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2188444
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)-3-(4-chlorophenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126079044
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126066688) is methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccccc1OC.
What is the InChIKey of methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is PHHUPNUUBLKTOQ-ATVHPVEESA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-26-16-10-8-15(9-11-16)23-20(25)17(22(21(23)29)13-19(24)28-3)12-14-6-4-5-7-18(14)27-2/h4-12H,13H2,1-3H3/b17-12-.
What are the key properties of methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 412.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126066688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).