5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid

C12H7NO3S — CID 2118130

IUPAC5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C12H7NO3S/c14-12(15)9-6-5-8(16-9)11-13-7-3-1-2-4-10(7)17-11/h1-6H,(H,14,15)
InChIKeyWMCXRJZXJIMEPS-UHFFFAOYSA-N
MW245.26 g/mol
LogP3.25
Rot. Bonds2

About 5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid

5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid (PubChem CID 2118130) has the molecular formula C12H7NO3S and a molecular weight of 245.26 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid
PubChem CID2118130
Molecular FormulaC12H7NO3S
Molecular Weight245.26 g/mol
Exact Mass245.01
IUPAC Name5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C12H7NO3S/c14-12(15)9-6-5-8(16-9)11-13-7-3-1-2-4-10(7)17-11/h1-6H,(H,14,15)
InChIKeyWMCXRJZXJIMEPS-UHFFFAOYSA-N
XLogP3.25
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid (CID 2118130) is 5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid is O=C(O)c1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid?
The InChIKey is WMCXRJZXJIMEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO3S/c14-12(15)9-6-5-8(16-9)11-13-7-3-1-2-4-10(7)17-11/h1-6H,(H,14,15).
What are the key properties of 5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid?
5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid has a molecular weight of 245.26 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid is sourced from PubChem (CID 2118130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).