ethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate

C18H19BrN2O6S — CID 3797432

IUPACethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OCC
InChIInChI=1S/C18H19BrN2O6S/c1-4-25-13-8-10(6-11-16(23)20-18(28)21(3)17(11)24)7-12(19)15(13)27-9-14(22)26-5-2/h6-8H,4-5,9H2,1-3H3,(H,20,23,28)
InChIKeyWDXJOVDXVXCCBY-UHFFFAOYSA-N
MW471.33 g/mol
LogP2.05
Rot. Bonds7

About ethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate

ethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate (PubChem CID 3797432) has the molecular formula C18H19BrN2O6S and a molecular weight of 471.33 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
PubChem CID3797432
Molecular FormulaC18H19BrN2O6S
Molecular Weight471.33 g/mol
Exact Mass470.01
IUPAC Nameethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OCC
InChIInChI=1S/C18H19BrN2O6S/c1-4-25-13-8-10(6-11-16(23)20-18(28)21(3)17(11)24)7-12(19)15(13)27-9-14(22)26-5-2/h6-8H,4-5,9H2,1-3H3,(H,20,23,28)
InChIKeyWDXJOVDXVXCCBY-UHFFFAOYSA-N
XLogP2.05
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 6163934
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333783
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255128
ethyl 2-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 124601034
4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126197139
2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126264230
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126050648
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1209944
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126385618
2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 19581397
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258028
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126259408

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate (CID 3797432) is ethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OCC.
What is the InChIKey of ethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is WDXJOVDXVXCCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O6S/c1-4-25-13-8-10(6-11-16(23)20-18(28)21(3)17(11)24)7-12(19)15(13)27-9-14(22)26-5-2/h6-8H,4-5,9H2,1-3H3,(H,20,23,28).
What are the key properties of ethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
ethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 471.33 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 3797432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).