2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid

C8H7NO4S — CID 45480245

IUPAC2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1CS(=O)(=O)N2
InChIInChI=1S/C8H7NO4S/c10-8(11)5-2-1-3-7-6(5)4-14(12,13)9-7/h1-3,9H,4H2,(H,10,11)
InChIKeyJXCMZMIMPXNDMS-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.64
Rot. Bonds1

About 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid

2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid (PubChem CID 45480245) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid
PubChem CID45480245
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Name2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1CS(=O)(=O)N2
InChIInChI=1S/C8H7NO4S/c10-8(11)5-2-1-3-7-6(5)4-14(12,13)9-7/h1-3,9H,4H2,(H,10,11)
InChIKeyJXCMZMIMPXNDMS-UHFFFAOYSA-N
XLogP0.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic 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

2-methyl-2,3-dihydro-1H-indole-4-carboxylic acid
CID 117202955
9,10-dihydroanthracene-1,5-dicarboxylic acid
CID 69239993
1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid
CID 115098598
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
10H-phenoxazine-4,6-dicarboxylic acid
CID 14031272
9,10-dihydroanthracene-1-carboxylic acid
CID 22643690
2-oxospiro[1,4-dihydroquinoxaline-3,1'-cyclopropane]-5-carboxylic acid
CID 112577491
4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid
CID 83822997
2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid
CID 115096444
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid?
The IUPAC name of 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid (CID 45480245) is 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid is O=C(O)c1cccc2c1CS(=O)(=O)N2.
What is the InChIKey of 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid?
The InChIKey is JXCMZMIMPXNDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c10-8(11)5-2-1-3-7-6(5)4-14(12,13)9-7/h1-3,9H,4H2,(H,10,11).
What are the key properties of 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid?
2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid has a molecular weight of 213.21 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 45480245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).