2-ethyl-1,3-benzothiazole-5-carboxylic acid

C10H9NO2S — CID 59426527

IUPAC2-ethyl-1,3-benzothiazole-5-carboxylic acid
SMILESCCc1nc2cc(C(=O)O)ccc2s1
InChIInChI=1S/C10H9NO2S/c1-2-9-11-7-5-6(10(12)13)3-4-8(7)14-9/h3-5H,2H2,1H3,(H,12,13)
InChIKeyGZVMHCSGVORCAZ-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.56
Rot. Bonds2

About 2-ethyl-1,3-benzothiazole-5-carboxylic acid

2-ethyl-1,3-benzothiazole-5-carboxylic acid (PubChem CID 59426527) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-ethyl-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1,3-benzothiazole-5-carboxylic acid
PubChem CID59426527
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-ethyl-1,3-benzothiazole-5-carboxylic acid
SMILESCCc1nc2cc(C(=O)O)ccc2s1
InChIInChI=1S/C10H9NO2S/c1-2-9-11-7-5-6(10(12)13)3-4-8(7)14-9/h3-5H,2H2,1H3,(H,12,13)
InChIKeyGZVMHCSGVORCAZ-UHFFFAOYSA-N
XLogP2.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethyl-1,3-benzothiazol-5-yl)ethanone
CID 84673454
2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid
CID 19772402
2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid
CID 82389190
2-(methylamino)-1,3-benzothiazole-5-carboxylic acid
CID 18377605
2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid
CID 142416097
(2-ethyl-1,3-benzothiazol-5-yl)chloranium
CID 142525849
2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid
CID 12060395
2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470380
2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid
CID 43470941
2-methyl-1,3-benzothiazole-5-carbonyl chloride
CID 45077000
2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470364
3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid
CID 84698737

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 2-ethyl-1,3-benzothiazole-5-carboxylic acid (CID 59426527) is 2-ethyl-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2-ethyl-1,3-benzothiazole-5-carboxylic acid is CCc1nc2cc(C(=O)O)ccc2s1.
What is the InChIKey of 2-ethyl-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is GZVMHCSGVORCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-2-9-11-7-5-6(10(12)13)3-4-8(7)14-9/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of 2-ethyl-1,3-benzothiazole-5-carboxylic acid?
2-ethyl-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 207.25 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 59426527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).