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

C22H19N2O5S- — CID 2279157

IUPAC(2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc(O[C@@H](C)C(=O)[O-])cc3)C(=O)NC2=S)c(C)c1
InChIInChI=1S/C22H20N2O5S/c1-12-4-9-18(13(2)10-12)24-20(26)17(19(25)23-22(24)30)11-15-5-7-16(8-6-15)29-14(3)21(27)28/h4-11,14H,1-3H3,(H,27,28)(H,23,25,30)/p-1/b17-11-/t14-/m0/s1
InChIKeyZTORDMOINPMZIK-FMNVXAMXSA-M
MW423.47 g/mol
LogP1.65
Rot. Bonds5

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

(2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate (PubChem CID 2279157) has the molecular formula C22H19N2O5S- and a molecular weight of 423.47 g/mol. Its IUPAC name is (2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate.

Molecular Properties

Compound Name(2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate
PubChem CID2279157
Molecular FormulaC22H19N2O5S-
Molecular Weight423.47 g/mol
Exact Mass423.10
IUPAC Name(2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc(O[C@@H](C)C(=O)[O-])cc3)C(=O)NC2=S)c(C)c1
InChIInChI=1S/C22H20N2O5S/c1-12-4-9-18(13(2)10-12)24-20(26)17(19(25)23-22(24)30)11-15-5-7-16(8-6-15)29-14(3)21(27)28/h4-11,14H,1-3H3,(H,27,28)(H,23,25,30)/p-1/b17-11-/t14-/m0/s1
InChIKeyZTORDMOINPMZIK-FMNVXAMXSA-M
XLogP1.65
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2175777
(2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2274449
(2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate
CID 2287206
(5E)-1-(2,4-dimethylphenyl)-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6520146
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126248324
1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3875658
(5E)-1-(2,4-dimethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126106119
(5E)-1-(2,4-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126138140
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3437084
(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-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate
CID 2245628
2-[4-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 44714939

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate?
The IUPAC name of (2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate (CID 2279157) is (2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate.
What is the SMILES notation for (2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate?
The canonical SMILES for (2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate is Cc1ccc(N2C(=O)/C(=C\c3ccc(O[C@@H](C)C(=O)[O-])cc3)C(=O)NC2=S)c(C)c1.
What is the InChIKey of (2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate?
The InChIKey is ZTORDMOINPMZIK-FMNVXAMXSA-M. The full InChI is InChI=1S/C22H20N2O5S/c1-12-4-9-18(13(2)10-12)24-20(26)17(19(25)23-22(24)30)11-15-5-7-16(8-6-15)29-14(3)21(27)28/h4-11,14H,1-3H3,(H,27,28)(H,23,25,30)/p-1/b17-11-/t14-/m0/s1.
What are the key properties of (2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate?
(2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate has a molecular weight of 423.47 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate is sourced from PubChem (CID 2279157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).