3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid

C9H12N2O5S — CID 147847037

IUPAC3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)CC(=O)N(CCO)C1=S
InChIInChI=1S/C9H12N2O5S/c12-4-3-11-7(14)5-6(13)10(9(11)17)2-1-8(15)16/h12H,1-5H2,(H,15,16)
InChIKeyHUCBUSUXDDSZFM-UHFFFAOYSA-N
MW260.27 g/mol
LogP-1.20
Rot. Bonds5

About 3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid

3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid (PubChem CID 147847037) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid
PubChem CID147847037
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)CC(=O)N(CCO)C1=S
InChIInChI=1S/C9H12N2O5S/c12-4-3-11-7(14)5-6(13)10(9(11)17)2-1-8(15)16/h12H,1-5H2,(H,15,16)
InChIKeyHUCBUSUXDDSZFM-UHFFFAOYSA-N
XLogP-1.20
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid
CID 149034564
3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid
CID 147758270
3-(3-hydroxy-2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 68832075
3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid
CID 43186534
3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
CID 4712804
3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid
CID 82058290
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoic acid
CID 7058670
1-(2-hydroxyethyl)-3H-indol-2-one
CID 18624228
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoic acid
CID 7175717
1-(2-hydroxyethyl)-3-(2-hydroxyethylimino)pyrrolidine-2,5-dione
CID 7036254
3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid
CID 159459878
6-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid
CID 43352928

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid (CID 147847037) is 3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid is O=C(O)CCN1C(=O)CC(=O)N(CCO)C1=S.
What is the InChIKey of 3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid?
The InChIKey is HUCBUSUXDDSZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c12-4-3-11-7(14)5-6(13)10(9(11)17)2-1-8(15)16/h12H,1-5H2,(H,15,16).
What are the key properties of 3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid?
3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid has a molecular weight of 260.27 g/mol, XLogP of -1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid is sourced from PubChem (CID 147847037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).