2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid

C9H6N2O2S — CID 145348385

IUPAC2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid
SMILESC=Nc1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C9H6N2O2S/c1-10-9-11-6-3-2-5(8(12)13)4-7(6)14-9/h2-4H,1H2,(H,12,13)
InChIKeyAJUSFLZPYOPGBO-UHFFFAOYSA-N
MW206.23 g/mol
LogP2.33
Rot. Bonds2

About 2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid

2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 145348385) has the molecular formula C9H6N2O2S and a molecular weight of 206.23 g/mol. Its IUPAC name is 2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid
PubChem CID145348385
Molecular FormulaC9H6N2O2S
Molecular Weight206.23 g/mol
Exact Mass206.01
IUPAC Name2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid
SMILESC=Nc1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C9H6N2O2S/c1-10-9-11-6-3-2-5(8(12)13)4-7(6)14-9/h2-4H,1H2,(H,12,13)
InChIKeyAJUSFLZPYOPGBO-UHFFFAOYSA-N
XLogP2.33
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
2-(dimethylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 79154501
2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107470356
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
2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82549782
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470389
2-(1H-pyrazol-5-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107470253

Frequently Asked Questions

What is the IUPAC name of 2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid (CID 145348385) is 2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid is C=Nc1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is AJUSFLZPYOPGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S/c1-10-9-11-6-3-2-5(8(12)13)4-7(6)14-9/h2-4H,1H2,(H,12,13).
What are the key properties of 2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid?
2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 206.23 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 145348385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).