2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid

C13H9N3O5S — CID 10805558

IUPAC2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C13H9N3O5S/c17-10(18)6-16-12(20)11(19)15(13(16)21)5-9-14-7-3-1-2-4-8(7)22-9/h1-4H,5-6H2,(H,17,18)
InChIKeyPALXWWSVYTVDGY-UHFFFAOYSA-N
MW319.30 g/mol
LogP0.67
Rot. Bonds4

About 2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid

2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid (PubChem CID 10805558) has the molecular formula C13H9N3O5S and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid
PubChem CID10805558
Molecular FormulaC13H9N3O5S
Molecular Weight319.30 g/mol
Exact Mass319.03
IUPAC Name2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C13H9N3O5S/c17-10(18)6-16-12(20)11(19)15(13(16)21)5-9-14-7-3-1-2-4-8(7)22-9/h1-4H,5-6H2,(H,17,18)
InChIKeyPALXWWSVYTVDGY-UHFFFAOYSA-N
XLogP0.67
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid (CID 10805558) is 2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(=O)N(Cc2nc3ccccc3s2)C1=O.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The InChIKey is PALXWWSVYTVDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5S/c17-10(18)6-16-12(20)11(19)15(13(16)21)5-9-14-7-3-1-2-4-8(7)22-9/h1-4H,5-6H2,(H,17,18).
What are the key properties of 2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid has a molecular weight of 319.30 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 10805558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).