(2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate

C24H23N2O6S- — CID 2245628

IUPAC(2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate
SMILESCCOc1cc(/C=C2/C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)ccc1O[C@@H](C)C(=O)[O-]
InChIInChI=1S/C24H24N2O6S/c1-5-31-20-12-16(6-7-19(20)32-15(4)23(29)30)11-18-21(27)25-24(33)26(22(18)28)17-9-13(2)8-14(3)10-17/h6-12,15H,5H2,1-4H3,(H,29,30)(H,25,27,33)/p-1/b18-11-/t15-/m0/s1
InChIKeyAHDPRHTVVRYTSC-GZQZNAIASA-M
MW467.52 g/mol
LogP2.05
Rot. Bonds7

About (2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate

(2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate (PubChem CID 2245628) has the molecular formula C24H23N2O6S- and a molecular weight of 467.52 g/mol. Its IUPAC name is (2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate.

Molecular Properties

Compound Name(2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate
PubChem CID2245628
Molecular FormulaC24H23N2O6S-
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Name(2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate
SMILESCCOc1cc(/C=C2/C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)ccc1O[C@@H](C)C(=O)[O-]
InChIInChI=1S/C24H24N2O6S/c1-5-31-20-12-16(6-7-19(20)32-15(4)23(29)30)11-18-21(27)25-24(33)26(22(18)28)17-9-13(2)8-14(3)10-17/h6-12,15H,5H2,1-4H3,(H,29,30)(H,25,27,33)/p-1/b18-11-/t15-/m0/s1
InChIKeyAHDPRHTVVRYTSC-GZQZNAIASA-M
XLogP2.05
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
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'}

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Related Compounds

(2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate
CID 2243969
(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-(3,5-dimethylphenyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016720
(2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate
CID 7312133
2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 1369042
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2173848
5-[(3,4-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5129256
(2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate
CID 2177052
(2R)-2-[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 1324184
(5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021100
(5E)-1-(3,5-dimethylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016129
1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1331405

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate?
The IUPAC name of (2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate (CID 2245628) is (2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate.
What is the SMILES notation for (2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate?
The canonical SMILES for (2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate is CCOc1cc(/C=C2/C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)ccc1O[C@@H](C)C(=O)[O-].
What is the InChIKey of (2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate?
The InChIKey is AHDPRHTVVRYTSC-GZQZNAIASA-M. The full InChI is InChI=1S/C24H24N2O6S/c1-5-31-20-12-16(6-7-19(20)32-15(4)23(29)30)11-18-21(27)25-24(33)26(22(18)28)17-9-13(2)8-14(3)10-17/h6-12,15H,5H2,1-4H3,(H,29,30)(H,25,27,33)/p-1/b18-11-/t15-/m0/s1.
What are the key properties of (2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate?
(2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate has a molecular weight of 467.52 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 (2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate is sourced from PubChem (CID 2245628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).