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

C15H14N2O5S — CID 126196697

IUPAC(2R)-2-[2-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccccc1/C=C1\C(=O)NC(=S)N(C)C1=O)C(=O)O
InChIInChI=1S/C15H14N2O5S/c1-8(14(20)21)22-11-6-4-3-5-9(11)7-10-12(18)16-15(23)17(2)13(10)19/h3-8H,1-2H3,(H,20,21)(H,16,18,23)/b10-7+/t8-/m1/s1
InChIKeyNYLFPXQALKPYJA-RYGSOJJJSA-N
MW334.35 g/mol
LogP0.80
Rot. Bonds4

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

(2R)-2-[2-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 126196697) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is (2R)-2-[2-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
PubChem CID126196697
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name(2R)-2-[2-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccccc1/C=C1\C(=O)NC(=S)N(C)C1=O)C(=O)O
InChIInChI=1S/C15H14N2O5S/c1-8(14(20)21)22-11-6-4-3-5-9(11)7-10-12(18)16-15(23)17(2)13(10)19/h3-8H,1-2H3,(H,20,21)(H,16,18,23)/b10-7+/t8-/m1/s1
InChIKeyNYLFPXQALKPYJA-RYGSOJJJSA-N
XLogP0.80
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
(2S)-2-[2-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126197500
(2S)-2-[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126200364
(2R)-2-[2-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126197009
(2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126195548
(2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126199953
(2S)-2-[2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126238310
(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333740
2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862564
1-(4-phenoxyphenyl)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90992772
(2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126244943
3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3883647

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid (CID 126196697) is (2R)-2-[2-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid is C[C@@H](Oc1ccccc1/C=C1\C(=O)NC(=S)N(C)C1=O)C(=O)O.
What is the InChIKey of (2R)-2-[2-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is NYLFPXQALKPYJA-RYGSOJJJSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-8(14(20)21)22-11-6-4-3-5-9(11)7-10-12(18)16-15(23)17(2)13(10)19/h3-8H,1-2H3,(H,20,21)(H,16,18,23)/b10-7+/t8-/m1/s1.
What are the key properties of (2R)-2-[2-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid?
(2R)-2-[2-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 334.35 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126196697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).