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

C14H12N3O5S+ — CID 21480798

IUPAC2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid
SMILESCc1ccc2nc(C[N+]3(CC(=O)O)C(=O)NC(=O)C3=O)sc2c1
InChIInChI=1S/C14H11N3O5S/c1-7-2-3-8-9(4-7)23-10(15-8)5-17(6-11(18)19)13(21)12(20)16-14(17)22/h2-4H,5-6H2,1H3,(H-,16,18,19,20,22)/p+1
InChIKeyBHOVHGUABBAXDF-UHFFFAOYSA-O
MW334.33 g/mol
LogP0.78
Rot. Bonds4

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

2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid (PubChem CID 21480798) has the molecular formula C14H12N3O5S+ and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid
PubChem CID21480798
Molecular FormulaC14H12N3O5S+
Molecular Weight334.33 g/mol
Exact Mass334.05
IUPAC Name2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid
SMILESCc1ccc2nc(C[N+]3(CC(=O)O)C(=O)NC(=O)C3=O)sc2c1
InChIInChI=1S/C14H11N3O5S/c1-7-2-3-8-9(4-7)23-10(15-8)5-17(6-11(18)19)13(21)12(20)16-14(17)22/h2-4H,5-6H2,1H3,(H-,16,18,19,20,22)/p+1
InChIKeyBHOVHGUABBAXDF-UHFFFAOYSA-O
XLogP0.78
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.78
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid (CID 21480798) is 2-[1-[(6-methyl-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-methyl-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid is Cc1ccc2nc(C[N+]3(CC(=O)O)C(=O)NC(=O)C3=O)sc2c1.
What is the InChIKey of 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid?
The InChIKey is BHOVHGUABBAXDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11N3O5S/c1-7-2-3-8-9(4-7)23-10(15-8)5-17(6-11(18)19)13(21)12(20)16-14(17)22/h2-4H,5-6H2,1H3,(H-,16,18,19,20,22)/p+1.
What are the key properties of 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid?
2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid has a molecular weight of 334.33 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 21480798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).