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

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Related Compounds

2-(benzothiazol-2-ylmethoxy)benzoic Acid
CID 8196429
4-[(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2012947
2-(Furan-2-yl)-1,3-benzothiazole
CID 233991
(E)-3-(5-Benzothiazol-2-yl-furan-2-yl)-2-cyano-acrylamide
CID 940742
4-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2012945
5-(1,3-Benzothiazol-2-yl)furan-2-carboxylic acid
CID 2118130
1,3-Benzothiazol-2-ylmethyl 2,5-dimethylfuran-3-carboxylate
CID 2999130
2-[(3-Carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid
CID 46236616
4-[5-((1E)-2-benzothiazol-2-yl-2-cyanovinyl)-2-furyl]benzoic acid
CID 5767533
(2E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-[5-(4-fluorophenyl)furan-2-yl]prop-2-en-1-one
CID 5781524
2-(5-Hydroxymethyl-2-furyl)benzothiazole
CID 17447192
2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole
CID 6490146

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).