(2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate

C24H23N2O6S- — CID 2243969

IUPAC(2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate
SMILESCCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3CC)C2=O)ccc1O[C@@H](C)C(=O)[O-]
InChIInChI=1S/C24H24N2O6S/c1-4-16-8-6-7-9-18(16)26-22(28)17(21(27)25-24(26)33)12-15-10-11-19(20(13-15)31-5-2)32-14(3)23(29)30/h6-14H,4-5H2,1-3H3,(H,29,30)(H,25,27,33)/p-1/b17-12+/t14-/m0/s1
InChIKeyJSXMJFPMOCAMOT-IQGJIOQQSA-M
MW467.52 g/mol
LogP2.00
Rot. Bonds8

About (2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate

(2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate (PubChem CID 2243969) has the molecular formula C24H23N2O6S- and a molecular weight of 467.52 g/mol. Its IUPAC name is (2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate.

Molecular Properties

Compound Name(2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate
PubChem CID2243969
Molecular FormulaC24H23N2O6S-
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Name(2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate
SMILESCCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3CC)C2=O)ccc1O[C@@H](C)C(=O)[O-]
InChIInChI=1S/C24H24N2O6S/c1-4-16-8-6-7-9-18(16)26-22(28)17(21(27)25-24(26)33)12-15-10-11-19(20(13-15)31-5-2)32-14(3)23(29)30/h6-14H,4-5H2,1-3H3,(H,29,30)(H,25,27,33)/p-1/b17-12+/t14-/m0/s1
InChIKeyJSXMJFPMOCAMOT-IQGJIOQQSA-M
XLogP2.00
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.00
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 (2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate with MolForge

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Related Compounds

(2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate
CID 2245628
(2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate
CID 2177052
(2S)-2-[2-ethoxy-4-[(Z)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2244025
(5E)-1-(2-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126226941
(2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate
CID 7312133
(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19549177
2-[2-ethoxy-4-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N,N-dimethylpropanamide
CID 55433950
(5E)-1-(2-methoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126175022
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383861
5-[(3,4-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5129256
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126259408
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate?
The IUPAC name of (2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate (CID 2243969) is (2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate.
What is the SMILES notation for (2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate?
The canonical SMILES for (2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate is CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3CC)C2=O)ccc1O[C@@H](C)C(=O)[O-].
What is the InChIKey of (2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate?
The InChIKey is JSXMJFPMOCAMOT-IQGJIOQQSA-M. The full InChI is InChI=1S/C24H24N2O6S/c1-4-16-8-6-7-9-18(16)26-22(28)17(21(27)25-24(26)33)12-15-10-11-19(20(13-15)31-5-2)32-14(3)23(29)30/h6-14H,4-5H2,1-3H3,(H,29,30)(H,25,27,33)/p-1/b17-12+/t14-/m0/s1.
What are the key properties of (2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate?
(2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate has a molecular weight of 467.52 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate is sourced from PubChem (CID 2243969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).