2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid

C13H9NO3S — CID 39105332

IUPAC2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid
SMILESO=C(O)Cc1ccc2nc(-c3ccco3)sc2c1
InChIInChI=1S/C13H9NO3S/c15-12(16)7-8-3-4-9-11(6-8)18-13(14-9)10-2-1-5-17-10/h1-6H,7H2,(H,15,16)
InChIKeyZTULCXKAHANOHO-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.18
Rot. Bonds3

About 2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid

2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 39105332) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid
PubChem CID39105332
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid
SMILESO=C(O)Cc1ccc2nc(-c3ccco3)sc2c1
InChIInChI=1S/C13H9NO3S/c15-12(16)7-8-3-4-9-11(6-8)18-13(14-9)10-2-1-5-17-10/h1-6H,7H2,(H,15,16)
InChIKeyZTULCXKAHANOHO-UHFFFAOYSA-N
XLogP3.18
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid
CID 39105403
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 7176378
2-[5-(furan-2-yl)-1,2-oxazol-3-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 30850548
2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105314
2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596
2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247510
2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470275
N-[6-[2-[[(2R)-1-(furan-2-yl)propan-2-yl]amino]-2-oxoethyl]-1,3-benzothiazol-2-yl]propanamide
CID 92866148
2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide
CID 171471910
2-(furan-2-yl)-5-propyl-1,3-thiazole-4-carboxylic acid
CID 117098928
4-(carboxymethyl)-3-(furan-2-yl)benzoic acid
CID 67569971

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid (CID 39105332) is 2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid is O=C(O)Cc1ccc2nc(-c3ccco3)sc2c1.
What is the InChIKey of 2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is ZTULCXKAHANOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-12(16)7-8-3-4-9-11(6-8)18-13(14-9)10-2-1-5-17-10/h1-6H,7H2,(H,15,16).
What are the key properties of 2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid?
2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 259.29 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 39105332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).