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

C13H8ClN3O5S — CID 10570082

IUPAC2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2nc3cc(Cl)ccc3s2)C1=O
InChIInChI=1S/C13H8ClN3O5S/c14-6-1-2-8-7(3-6)15-9(23-8)4-16-11(20)12(21)17(13(16)22)5-10(18)19/h1-3H,4-5H2,(H,18,19)
InChIKeyGHYVVUAWEAOHGR-UHFFFAOYSA-N
MW353.74 g/mol
LogP1.33
Rot. Bonds4

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

2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (PubChem CID 10570082) has the molecular formula C13H8ClN3O5S and a molecular weight of 353.74 g/mol. Its IUPAC name is 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
PubChem CID10570082
Molecular FormulaC13H8ClN3O5S
Molecular Weight353.74 g/mol
Exact Mass352.99
IUPAC Name2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2nc3cc(Cl)ccc3s2)C1=O
InChIInChI=1S/C13H8ClN3O5S/c14-6-1-2-8-7(3-6)15-9(23-8)4-16-11(20)12(21)17(13(16)22)5-10(18)19/h1-3H,4-5H2,(H,18,19)
InChIKeyGHYVVUAWEAOHGR-UHFFFAOYSA-N
XLogP1.33
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.74
LogP ≤ 51.33
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-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (CID 10570082) is 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(=O)N(Cc2nc3cc(Cl)ccc3s2)C1=O.
What is the InChIKey of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The InChIKey is GHYVVUAWEAOHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O5S/c14-6-1-2-8-7(3-6)15-9(23-8)4-16-11(20)12(21)17(13(16)22)5-10(18)19/h1-3H,4-5H2,(H,18,19).
What are the key properties of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid has a molecular weight of 353.74 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 10570082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).