2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid

C13H9FN3O5S+ — CID 21480777

IUPAC2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[N+]1(Cc2nc3ccc(F)cc3s2)C(=O)NC(=O)C1=O
InChIInChI=1S/C13H8FN3O5S/c14-6-1-2-7-8(3-6)23-9(15-7)4-17(5-10(18)19)12(21)11(20)16-13(17)22/h1-3H,4-5H2,(H-,16,18,19,20,22)/p+1
InChIKeyFAPXDWZPHOEOSW-UHFFFAOYSA-O
MW338.30 g/mol
LogP0.61
Rot. Bonds4

About 2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid

2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid (PubChem CID 21480777) has the molecular formula C13H9FN3O5S+ and a molecular weight of 338.30 g/mol. Its IUPAC name is 2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid
PubChem CID21480777
Molecular FormulaC13H9FN3O5S+
Molecular Weight338.30 g/mol
Exact Mass338.02
IUPAC Name2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[N+]1(Cc2nc3ccc(F)cc3s2)C(=O)NC(=O)C1=O
InChIInChI=1S/C13H8FN3O5S/c14-6-1-2-7-8(3-6)23-9(15-7)4-17(5-10(18)19)12(21)11(20)16-13(17)22/h1-3H,4-5H2,(H-,16,18,19,20,22)/p+1
InChIKeyFAPXDWZPHOEOSW-UHFFFAOYSA-O
XLogP0.61
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid (CID 21480777) is 2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid is O=C(O)C[N+]1(Cc2nc3ccc(F)cc3s2)C(=O)NC(=O)C1=O.
What is the InChIKey of 2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid?
The InChIKey is FAPXDWZPHOEOSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H8FN3O5S/c14-6-1-2-7-8(3-6)23-9(15-7)4-17(5-10(18)19)12(21)11(20)16-13(17)22/h1-3H,4-5H2,(H-,16,18,19,20,22)/p+1.
What are the key properties of 2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid?
2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid has a molecular weight of 338.30 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 21480777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).