2-acetyl-1,3-benzothiazole-6-carboxylic acid

C10H7NO3S — CID 83383444

IUPAC2-acetyl-1,3-benzothiazole-6-carboxylic acid
SMILESCC(=O)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C10H7NO3S/c1-5(12)9-11-7-3-2-6(10(13)14)4-8(7)15-9/h2-4H,1H3,(H,13,14)
InChIKeyYOSBRZRREYLNGJ-UHFFFAOYSA-N
MW221.24 g/mol
LogP2.20
Rot. Bonds2

About 2-acetyl-1,3-benzothiazole-6-carboxylic acid

2-acetyl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 83383444) has the molecular formula C10H7NO3S and a molecular weight of 221.24 g/mol. Its IUPAC name is 2-acetyl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-1,3-benzothiazole-6-carboxylic acid
PubChem CID83383444
Molecular FormulaC10H7NO3S
Molecular Weight221.24 g/mol
Exact Mass221.01
IUPAC Name2-acetyl-1,3-benzothiazole-6-carboxylic acid
SMILESCC(=O)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C10H7NO3S/c1-5(12)9-11-7-3-2-6(10(13)14)4-8(7)15-9/h2-4H,1H3,(H,13,14)
InChIKeyYOSBRZRREYLNGJ-UHFFFAOYSA-N
XLogP2.20
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-1,3-benzothiazol-6-yl)ethanone
CID 11673296
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107470356
2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid
CID 145348385
2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470389
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone
CID 166523777
2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107970768
2-(dimethylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 79154501
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348728
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-acetyl-1,3-benzothiazole-6-carboxylic acid (CID 83383444) is 2-acetyl-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-acetyl-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-acetyl-1,3-benzothiazole-6-carboxylic acid is CC(=O)c1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-acetyl-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is YOSBRZRREYLNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3S/c1-5(12)9-11-7-3-2-6(10(13)14)4-8(7)15-9/h2-4H,1H3,(H,13,14).
What are the key properties of 2-acetyl-1,3-benzothiazole-6-carboxylic acid?
2-acetyl-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 221.24 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 83383444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).