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

C15H13FN3O5S+ — CID 21480810

IUPAC2-[1-ethyl-3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid
SMILESCC[N+]1(CC(=O)O)C(=O)C(=O)N(Cc2nc3ccc(F)cc3s2)C1=O
InChIInChI=1S/C15H12FN3O5S/c1-2-19(7-12(20)21)14(23)13(22)18(15(19)24)6-11-17-9-4-3-8(16)5-10(9)25-11/h3-5H,2,6-7H2,1H3/p+1
InChIKeyFJIQJWMSPAIZNW-UHFFFAOYSA-O
MW366.35 g/mol
LogP1.35
Rot. Bonds5

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

2-[1-ethyl-3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid (PubChem CID 21480810) has the molecular formula C15H13FN3O5S+ and a molecular weight of 366.35 g/mol. Its IUPAC name is 2-[1-ethyl-3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-ethyl-3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid
PubChem CID21480810
Molecular FormulaC15H13FN3O5S+
Molecular Weight366.35 g/mol
Exact Mass366.06
IUPAC Name2-[1-ethyl-3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid
SMILESCC[N+]1(CC(=O)O)C(=O)C(=O)N(Cc2nc3ccc(F)cc3s2)C1=O
InChIInChI=1S/C15H12FN3O5S/c1-2-19(7-12(20)21)14(23)13(22)18(15(19)24)6-11-17-9-4-3-8(16)5-10(9)25-11/h3-5H,2,6-7H2,1H3/p+1
InChIKeyFJIQJWMSPAIZNW-UHFFFAOYSA-O
XLogP1.35
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 51.35
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[1-ethyl-3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid (CID 21480810) is 2-[1-ethyl-3-[(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-ethyl-3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[1-ethyl-3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid is CC[N+]1(CC(=O)O)C(=O)C(=O)N(Cc2nc3ccc(F)cc3s2)C1=O.
What is the InChIKey of 2-[1-ethyl-3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid?
The InChIKey is FJIQJWMSPAIZNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12FN3O5S/c1-2-19(7-12(20)21)14(23)13(22)18(15(19)24)6-11-17-9-4-3-8(16)5-10(9)25-11/h3-5H,2,6-7H2,1H3/p+1.
What are the key properties of 2-[1-ethyl-3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid?
2-[1-ethyl-3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid has a molecular weight of 366.35 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 21480810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).