2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid

C13H9NO3S — CID 12060395

IUPAC2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc3cc(C(=O)O)ccc3s2)o1
InChIInChI=1S/C13H9NO3S/c1-7-2-4-10(17-7)12-14-9-6-8(13(15)16)3-5-11(9)18-12/h2-6H,1H3,(H,15,16)
InChIKeyKJCVOXLMWAGHTF-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.56
Rot. Bonds2

About 2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid

2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid (PubChem CID 12060395) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid
PubChem CID12060395
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc3cc(C(=O)O)ccc3s2)o1
InChIInChI=1S/C13H9NO3S/c1-7-2-4-10(17-7)12-14-9-6-8(13(15)16)3-5-11(9)18-12/h2-6H,1H3,(H,15,16)
InChIKeyKJCVOXLMWAGHTF-UHFFFAOYSA-N
XLogP3.56
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-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

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid (CID 12060395) is 2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid is Cc1ccc(-c2nc3cc(C(=O)O)ccc3s2)o1.
What is the InChIKey of 2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is KJCVOXLMWAGHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c1-7-2-4-10(17-7)12-14-9-6-8(13(15)16)3-5-11(9)18-12/h2-6H,1H3,(H,15,16).
What are the key properties of 2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid?
2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 12060395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).