(2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid

C23H22N2O7S — CID 126244943

IUPAC(2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cccc(OC)c3O[C@@H](C)C(=O)O)C(=O)NC2=S)cc1
InChIInChI=1S/C23H22N2O7S/c1-4-31-16-10-8-15(9-11-16)25-21(27)17(20(26)24-23(25)33)12-14-6-5-7-18(30-3)19(14)32-13(2)22(28)29/h5-13H,4H2,1-3H3,(H,28,29)(H,24,26,33)/b17-12+/t13-/m0/s1
InChIKeyLAQKVSFXTPAXEP-VLURKWGBSA-N
MW470.50 g/mol
LogP2.78
Rot. Bonds8

About (2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid

(2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126244943) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is (2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
PubChem CID126244943
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Name(2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cccc(OC)c3O[C@@H](C)C(=O)O)C(=O)NC2=S)cc1
InChIInChI=1S/C23H22N2O7S/c1-4-31-16-10-8-15(9-11-16)25-21(27)17(20(26)24-23(25)33)12-14-6-5-7-18(30-3)19(14)32-13(2)22(28)29/h5-13H,4H2,1-3H3,(H,28,29)(H,24,26,33)/b17-12+/t13-/m0/s1
InChIKeyLAQKVSFXTPAXEP-VLURKWGBSA-N
XLogP2.78
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
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'}

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Related Compounds

(2R)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126198873
(2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126260392
(2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
CID 126238719
(2S)-2-[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126200364
(5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1285887
(2S)-2-[2-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126259727
5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91132629
4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190611
(2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126250611
2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 171982255
5-[(2,3-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356775
(2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126195548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid (CID 126244943) is (2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid is CCOc1ccc(N2C(=O)/C(=C/c3cccc(OC)c3O[C@@H](C)C(=O)O)C(=O)NC2=S)cc1.
What is the InChIKey of (2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is LAQKVSFXTPAXEP-VLURKWGBSA-N. The full InChI is InChI=1S/C23H22N2O7S/c1-4-31-16-10-8-15(9-11-16)25-21(27)17(20(26)24-23(25)33)12-14-6-5-7-18(30-3)19(14)32-13(2)22(28)29/h5-13H,4H2,1-3H3,(H,28,29)(H,24,26,33)/b17-12+/t13-/m0/s1.
What are the key properties of (2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?
(2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 470.50 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126244943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).