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

C17H19IN2O5S — CID 1309100

IUPACmethyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCOc1c(I)cc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)cc1OC
InChIInChI=1S/C17H19IN2O5S/c1-5-25-15-11(18)6-10(8-13(15)23-3)7-12-16(22)19(2)17(26)20(12)9-14(21)24-4/h6-8H,5,9H2,1-4H3/b12-7-
InChIKeyDUQSIDSSIZGNDW-GHXNOFRVSA-N
MW490.32 g/mol
LogP2.27
Rot. Bonds6

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

methyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 1309100) has the molecular formula C17H19IN2O5S and a molecular weight of 490.32 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID1309100
Molecular FormulaC17H19IN2O5S
Molecular Weight490.32 g/mol
Exact Mass490.01
IUPAC Namemethyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCOc1c(I)cc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)cc1OC
InChIInChI=1S/C17H19IN2O5S/c1-5-25-15-11(18)6-10(8-13(15)23-3)7-12-16(22)19(2)17(26)20(12)9-14(21)24-4/h6-8H,5,9H2,1-4H3/b12-7-
InChIKeyDUQSIDSSIZGNDW-GHXNOFRVSA-N
XLogP2.27
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2189190
methyl 2-[(5Z)-5-[(4-hydroxy-3-iodophenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2188861
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1347721
methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 56689618
methyl 2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 4625951
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350065
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126082094
methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126064969
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126067069
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126068016
methyl 2-[4-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 4526310
methyl 2-[(4E)-4-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6140486

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 1309100) is methyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCOc1c(I)cc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)cc1OC.
What is the InChIKey of methyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is DUQSIDSSIZGNDW-GHXNOFRVSA-N. The full InChI is InChI=1S/C17H19IN2O5S/c1-5-25-15-11(18)6-10(8-13(15)23-3)7-12-16(22)19(2)17(26)20(12)9-14(21)24-4/h6-8H,5,9H2,1-4H3/b12-7-.
What are the key properties of methyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 490.32 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 1309100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).