2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid

C11H13N3O4S — CID 80576560

IUPAC2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCCC1C(=O)NC(=O)CN1c1nc(CC(=O)O)cs1
InChIInChI=1S/C11H13N3O4S/c1-2-7-10(18)13-8(15)4-14(7)11-12-6(5-19-11)3-9(16)17/h5,7H,2-4H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyFWMPGXGUVSZXHM-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.01
Rot. Bonds4

About 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid

2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 80576560) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID80576560
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCCC1C(=O)NC(=O)CN1c1nc(CC(=O)O)cs1
InChIInChI=1S/C11H13N3O4S/c1-2-7-10(18)13-8(15)4-14(7)11-12-6(5-19-11)3-9(16)17/h5,7H,2-4H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyFWMPGXGUVSZXHM-UHFFFAOYSA-N
XLogP0.01
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid (CID 80576560) is 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid is CCC1C(=O)NC(=O)CN1c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is FWMPGXGUVSZXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-2-7-10(18)13-8(15)4-14(7)11-12-6(5-19-11)3-9(16)17/h5,7H,2-4H2,1H3,(H,16,17)(H,13,15,18).
What are the key properties of 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 283.31 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80576560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).