1,2-benzothiazole;oxalic acid

C9H7NO4S — CID 162308201

IUPAC1,2-benzothiazole;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2sncc2c1
InChIInChI=1S/C7H5NS.C2H2O4/c1-2-4-7-6(3-1)5-8-9-7;3-1(4)2(5)6/h1-5H;(H,3,4)(H,5,6)
InChIKeyFLMCKSAKYGDJTF-UHFFFAOYSA-N
MW225.23 g/mol
LogP1.45
Rot. Bonds

About 1,2-benzothiazole;oxalic acid

1,2-benzothiazole;oxalic acid (PubChem CID 162308201) has the molecular formula C9H7NO4S and a molecular weight of 225.23 g/mol. Its IUPAC name is 1,2-benzothiazole;oxalic acid.

Molecular Properties

Compound Name1,2-benzothiazole;oxalic acid
PubChem CID162308201
Molecular FormulaC9H7NO4S
Molecular Weight225.23 g/mol
Exact Mass225.01
IUPAC Name1,2-benzothiazole;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2sncc2c1
InChIInChI=1S/C7H5NS.C2H2O4/c1-2-4-7-6(3-1)5-8-9-7;3-1(4)2(5)6/h1-5H;(H,3,4)(H,5,6)
InChIKeyFLMCKSAKYGDJTF-UHFFFAOYSA-N
XLogP1.45
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,2-benzothiazole;oxalic acid with MolForge

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

Launch Full Analysis

Related Compounds

sodium;bis(1,2-benzothiazole);formaldehyde;hydride
CID 174390040
1,2-benzothiazole;1,2-benzoxazole;ethane;methane
CID 159246533
1,2-benzothiazol-6-ol
CID 135742002
carbonic acid;naphthalene
CID 23113462
1-(1,2-benzothiazol-4-yl)propan-2-one
CID 83877832
bis(1-benzothiophen-2-yl)methanone
CID 5330534
4-(1,2-benzothiazol-7-yl)butanoic acid
CID 117315894
1-benzothiophen-2-yl(phenyl)methanone
CID 3842890
ethane;5-methyl-1,2-benzothiazole
CID 91161851
carbamic acid;naphthalene
CID 162082147
1,2-benzothiazole-6-sulfinate
CID 68530575
(E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide
CID 129401437

Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazole;oxalic acid?
The IUPAC name of 1,2-benzothiazole;oxalic acid (CID 162308201) is 1,2-benzothiazole;oxalic acid.
What is the SMILES notation for 1,2-benzothiazole;oxalic acid?
The canonical SMILES for 1,2-benzothiazole;oxalic acid is O=C(O)C(=O)O.c1ccc2sncc2c1.
What is the InChIKey of 1,2-benzothiazole;oxalic acid?
The InChIKey is FLMCKSAKYGDJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.C2H2O4/c1-2-4-7-6(3-1)5-8-9-7;3-1(4)2(5)6/h1-5H;(H,3,4)(H,5,6).
What are the key properties of 1,2-benzothiazole;oxalic acid?
1,2-benzothiazole;oxalic acid has a molecular weight of 225.23 g/mol, XLogP of 1.45, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazole;oxalic acid is sourced from PubChem (CID 162308201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).