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

C17H15N2O5S- — CID 2287206

IUPAC(2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate
SMILESC=CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)[O-])cc2)C(=O)NC1=S
InChIInChI=1S/C17H16N2O5S/c1-3-8-19-15(21)13(14(20)18-17(19)25)9-11-4-6-12(7-5-11)24-10(2)16(22)23/h3-7,9-10H,1,8H2,2H3,(H,22,23)(H,18,20,25)/p-1/b13-9+/t10-/m0/s1
InChIKeyHVBGZJIQUKXTPI-YWEFTTLKSA-M
MW359.38 g/mol
LogP0.02
Rot. Bonds6

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

(2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate (PubChem CID 2287206) has the molecular formula C17H15N2O5S- and a molecular weight of 359.38 g/mol. Its IUPAC name is (2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate.

Molecular Properties

Compound Name(2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate
PubChem CID2287206
Molecular FormulaC17H15N2O5S-
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name(2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate
SMILESC=CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)[O-])cc2)C(=O)NC1=S
InChIInChI=1S/C17H16N2O5S/c1-3-8-19-15(21)13(14(20)18-17(19)25)9-11-4-6-12(7-5-11)24-10(2)16(22)23/h3-7,9-10H,1,8H2,2H3,(H,22,23)(H,18,20,25)/p-1/b13-9+/t10-/m0/s1
InChIKeyHVBGZJIQUKXTPI-YWEFTTLKSA-M
XLogP0.02
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.02
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': 'isolated_alkene', '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-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate with MolForge

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Related Compounds

4-[[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2293196
(2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate
CID 2279157
2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 2930333
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 877902
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90811025
(5E)-1-prop-2-enyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180166
5-[[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91368016
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40623736
2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid
CID 91391413
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6269774
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6041621

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate?
The IUPAC name of (2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate (CID 2287206) is (2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate.
What is the SMILES notation for (2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate?
The canonical SMILES for (2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate is C=CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)[O-])cc2)C(=O)NC1=S.
What is the InChIKey of (2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate?
The InChIKey is HVBGZJIQUKXTPI-YWEFTTLKSA-M. The full InChI is InChI=1S/C17H16N2O5S/c1-3-8-19-15(21)13(14(20)18-17(19)25)9-11-4-6-12(7-5-11)24-10(2)16(22)23/h3-7,9-10H,1,8H2,2H3,(H,22,23)(H,18,20,25)/p-1/b13-9+/t10-/m0/s1.
What are the key properties of (2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate?
(2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate has a molecular weight of 359.38 g/mol, XLogP of 0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate is sourced from PubChem (CID 2287206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).